Entering Link 1 = C:\G09W\l1.exe PID= 3572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\Exo\MJWTS_exo_guess_optfre q.chk ---------------------------------------------------------------------- # irc=(maxpoints=50,calcall) ram1 scrf=check guess=tcheck geom=connect ivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,40=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,71=2,116=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,70=5,71=2,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4252 -1.13976 -0.23839 C -0.29215 -0.70513 -1.09977 C -0.29203 0.70498 -1.09987 C -1.42499 1.13988 -0.23847 H 0.06607 -1.34713 -1.908 H 0.06613 1.34679 -1.90828 O -2.07723 0.00014 0.27401 O -1.88618 -2.21866 0.09802 O -1.88574 2.2189 0.09788 C 1.37035 -1.35558 0.13463 C 2.30649 -0.69891 -0.66331 C 2.30678 0.69785 -0.66374 C 1.37091 1.3554 0.13385 H 1.21127 -2.4414 0.03149 H 2.91479 -1.25556 -1.39061 H 2.91528 1.2538 -1.39141 H 1.21232 2.44124 0.0301 C 0.96565 -0.76066 1.43911 H 1.69245 -1.13022 2.21592 H -0.04527 -1.14517 1.74507 C 0.96609 0.76142 1.43872 H 1.69327 1.13095 2.21519 H -0.04453 1.14671 1.74466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425202 -1.139757 -0.238387 2 6 0 -0.292146 -0.705134 -1.099770 3 6 0 -0.292031 0.704983 -1.099869 4 6 0 -1.424985 1.139881 -0.238473 5 1 0 0.066074 -1.347133 -1.908004 6 1 0 0.066135 1.346793 -1.908276 7 8 0 -2.077235 0.000142 0.274008 8 8 0 -1.886177 -2.218664 0.098017 9 8 0 -1.885743 2.218896 0.097884 10 6 0 1.370353 -1.355580 0.134628 11 6 0 2.306488 -0.698909 -0.663306 12 6 0 2.306776 0.697850 -0.663739 13 6 0 1.370913 1.355404 0.133852 14 1 0 1.211268 -2.441401 0.031493 15 1 0 2.914794 -1.255561 -1.390614 16 1 0 2.915285 1.253805 -1.391407 17 1 0 1.212323 2.441236 0.030096 18 6 0 0.965647 -0.760659 1.439112 19 1 0 1.692450 -1.130223 2.215920 20 1 0 -0.045275 -1.145167 1.745067 21 6 0 0.966094 0.761419 1.438718 22 1 0 1.693273 1.130955 2.215188 23 1 0 -0.044531 1.146707 1.744664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488185 0.000000 3 C 2.330084 1.410117 0.000000 4 C 2.279638 2.330073 1.488195 0.000000 5 H 2.248228 1.092578 2.234391 3.346017 0.000000 6 H 3.345974 2.234379 1.092577 2.248220 2.693925 7 O 1.409633 2.360344 2.360358 1.409635 3.342170 8 O 1.220535 2.503278 3.538918 3.406721 2.931718 9 O 3.406717 3.538909 2.503290 1.220535 4.533181 10 C 2.828576 2.170419 2.921202 3.765693 2.423542 11 C 3.781588 2.635040 2.985599 4.181570 2.643656 12 C 4.181552 2.985445 2.635158 3.781836 3.278856 13 C 3.765985 2.921199 2.170368 2.828802 3.629805 14 H 2.952640 2.560202 3.666009 4.455142 2.504105 15 H 4.491837 3.266806 3.769880 5.089131 2.896771 16 H 5.089048 3.769629 3.266967 4.492236 3.892268 17 H 4.455572 3.666015 2.560171 2.953142 4.407023 18 C 2.945145 2.833911 3.190029 3.484461 3.515163 19 H 3.967803 3.887560 4.277920 4.571194 4.438344 20 H 2.416261 2.889234 3.402588 3.325579 3.660344 21 C 3.485031 3.190277 2.833811 2.945074 4.056670 22 H 4.571766 4.278091 3.887478 3.967880 5.078327 23 H 3.326658 3.403151 2.889246 2.416306 4.424189 6 7 8 9 10 6 H 0.000000 7 O 3.342135 0.000000 8 O 4.533124 2.233960 0.000000 9 O 2.931734 2.233955 4.437559 0.000000 10 C 3.630049 3.707191 3.369160 4.835327 0.000000 11 C 3.279334 4.536988 4.524125 5.164087 1.394369 12 C 2.643950 4.537148 5.164027 4.524473 2.393920 13 C 2.423387 3.707573 4.835688 3.369379 2.710984 14 H 4.407317 4.102949 3.106155 5.595913 1.102248 15 H 3.892953 5.410001 5.117901 6.110043 2.172939 16 H 2.897146 5.410224 6.109865 5.118521 3.394773 17 H 2.503765 4.103610 5.596426 3.106773 3.801541 18 C 4.056536 3.345955 3.472350 4.336711 1.489764 19 H 5.078336 4.388538 4.298463 5.339114 2.118091 20 H 4.423708 2.757645 2.693342 4.173422 2.154481 21 C 3.514962 3.346332 4.337490 3.472038 2.519080 22 H 4.438144 4.389037 5.339927 4.298366 3.258200 23 H 3.660089 2.758500 4.174785 2.692868 3.294776 11 12 13 14 15 11 C 0.000000 12 C 1.396760 0.000000 13 C 2.393944 1.394406 0.000000 14 H 2.172218 3.396820 3.801538 0.000000 15 H 1.099488 2.171140 3.394806 2.516070 0.000000 16 H 2.171141 1.099486 2.172975 4.310784 2.509366 17 H 3.396839 2.172240 1.102246 4.882637 4.310816 18 C 2.494360 2.889266 2.519061 2.206040 3.471520 19 H 2.975402 3.465787 3.258333 2.592767 3.810107 20 H 3.395614 3.838125 3.294610 2.489067 4.313547 21 C 2.889243 2.494353 1.489756 3.506914 3.983813 22 H 3.465569 2.975262 2.118078 4.214567 4.493260 23 H 3.838217 3.395662 2.154473 4.169712 4.935429 16 17 18 19 20 16 H 0.000000 17 H 2.516097 0.000000 18 C 3.983841 3.506894 0.000000 19 H 4.493519 4.214696 1.126166 0.000000 20 H 4.935326 4.169527 1.124019 1.800448 0.000000 21 C 3.471512 2.206044 1.522078 2.170241 2.179859 22 H 3.809978 2.592832 2.170239 2.261178 2.902463 23 H 4.313574 2.489022 2.179877 2.902343 2.291873 21 22 23 21 C 0.000000 22 H 1.126167 0.000000 23 H 1.124016 1.800446 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200801 0.8808514 0.6754119 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5595995213 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\Exo\MJWTS_exo_guess_optfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198474883E-01 A.U. after 2 cycles Convg = 0.2568D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.80D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205192 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205185 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677299 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829377 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829380 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264537 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263260 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263257 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080717 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148955 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148976 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080709 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861885 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859921 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861893 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151515 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897096 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892505 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151514 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897105 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892502 Mulliken atomic charges: 1 1 C 0.322702 2 C -0.205192 3 C -0.205185 4 C 0.322701 5 H 0.170623 6 H 0.170620 7 O -0.264537 8 O -0.263260 9 O -0.263257 10 C -0.080717 11 C -0.148955 12 C -0.148976 13 C -0.080709 14 H 0.138115 15 H 0.140077 16 H 0.140079 17 H 0.138107 18 C -0.151515 19 H 0.102904 20 H 0.107495 21 C -0.151514 22 H 0.102895 23 H 0.107498 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034569 3 C -0.034565 4 C 0.322701 7 O -0.264537 8 O -0.263260 9 O -0.263257 10 C 0.057399 11 C -0.008877 12 C -0.008897 13 C 0.057399 18 C 0.058883 21 C 0.058880 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.155026 2 C -0.136102 3 C -0.136052 4 C 1.154973 5 H 0.094454 6 H 0.094443 7 O -0.819602 8 O -0.718168 9 O -0.718149 10 C -0.119429 11 C -0.157059 12 C -0.157108 13 C -0.119427 14 H 0.098361 15 H 0.140653 16 H 0.140656 17 H 0.098359 18 C -0.063191 19 H 0.058148 20 H 0.057110 21 C -0.063168 22 H 0.058136 23 H 0.057116 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.155026 2 C -0.041648 3 C -0.041608 4 C 1.154973 5 H 0.000000 6 H 0.000000 7 O -0.819602 8 O -0.718168 9 O -0.718149 10 C -0.021067 11 C -0.016405 12 C -0.016452 13 C -0.021068 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.052067 19 H 0.000000 20 H 0.000000 21 C 0.052084 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0004 Z= -1.7787 Tot= 5.5641 N-N= 4.705595995213D+02 E-N=-8.432707246195D+02 KE=-4.715045699797D+01 Exact polarizability: 112.811 0.002 122.737 -7.069 -0.005 70.265 Approx polarizability: 87.615 0.003 117.866 -8.107 -0.007 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001518 0.000000275 -0.000000593 2 6 0.000003934 0.000001148 0.000006219 3 6 0.000004271 -0.000003165 0.000001057 4 6 -0.000000193 -0.000000590 -0.000000331 5 1 -0.000000997 0.000000858 -0.000000033 6 1 0.000000595 0.000000742 -0.000001467 7 8 0.000000429 0.000001149 -0.000000396 8 8 0.000000869 0.000000134 0.000001495 9 8 0.000001026 -0.000000220 0.000000110 10 6 -0.000010536 -0.000006382 0.000004134 11 6 0.000005837 0.000010716 -0.000004954 12 6 -0.000018568 0.000009103 0.000015088 13 6 0.000016252 -0.000010962 -0.000019280 14 1 0.000000354 -0.000001212 -0.000001224 15 1 -0.000000038 0.000000743 -0.000000473 16 1 -0.000000537 0.000000173 0.000000814 17 1 -0.000000194 0.000000735 -0.000001842 18 6 -0.000001466 0.000000094 -0.000000072 19 1 0.000000005 -0.000000128 -0.000000087 20 1 0.000000263 -0.000002262 -0.000001024 21 6 0.000001770 -0.000001511 0.000002546 22 1 -0.000000247 0.000000277 0.000000856 23 1 -0.000001312 0.000000284 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019280 RMS 0.000005226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359333 -1.139743 -0.231110 2 6 0 -0.214164 -0.711749 -1.079828 3 6 0 -0.214044 0.711599 -1.079929 4 6 0 -1.359115 1.139868 -0.231195 5 1 0 0.116100 -1.340990 -1.911401 6 1 0 0.116148 1.340646 -1.911679 7 8 0 -2.011692 0.000143 0.280385 8 8 0 -1.821571 -2.218453 0.105689 9 8 0 -1.821137 2.218685 0.105556 10 6 0 1.418498 -1.351651 0.134135 11 6 0 2.374206 -0.694005 -0.658013 12 6 0 2.374490 0.692943 -0.658444 13 6 0 1.419053 1.351477 0.133362 14 1 0 1.274305 -2.440414 0.036625 15 1 0 2.989299 -1.258352 -1.373581 16 1 0 2.989791 1.256598 -1.374375 17 1 0 1.275359 2.440248 0.035229 18 6 0 1.030807 -0.760727 1.447061 19 1 0 1.760858 -1.131597 2.219448 20 1 0 0.020542 -1.144515 1.757007 21 6 0 1.031254 0.761487 1.446667 22 1 0 1.761682 1.132325 2.218715 23 1 0 0.021287 1.146057 1.756604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488259 0.000000 3 C 2.336589 1.423348 0.000000 4 C 2.279611 2.336573 1.488271 0.000000 5 H 2.245168 1.093861 2.239076 3.339761 0.000000 6 H 3.339713 2.239063 1.093862 2.245158 2.681636 7 O 1.409446 2.363911 2.363929 1.409448 3.336174 8 O 1.220948 2.501873 3.546130 3.406711 2.931409 9 O 3.406706 3.546117 2.501886 1.220948 4.526841 10 C 2.809743 2.132783 2.897610 3.749169 2.424989 11 C 3.784210 2.622575 2.975361 4.181261 2.662445 12 C 4.181243 2.975207 2.622691 3.784454 3.287418 13 C 3.749459 2.897607 2.132728 2.809964 3.623275 14 H 2.949488 2.539742 3.660200 4.452533 2.518924 15 H 4.497767 3.263011 3.772048 5.095607 2.924270 16 H 5.095526 3.771800 3.263171 4.498163 3.910750 17 H 4.452963 3.660207 2.539711 2.949988 4.408062 18 C 2.944941 2.817360 3.178534 3.484326 3.528832 19 H 3.967480 3.868101 4.264212 4.571590 4.451178 20 H 2.420059 2.879236 3.398293 3.327883 3.674907 21 C 3.484898 3.178783 2.817258 2.944869 4.066268 22 H 4.572162 4.264382 3.868017 3.967555 5.087542 23 H 3.328964 3.398857 2.879246 2.420102 4.432680 6 7 8 9 10 6 H 0.000000 7 O 3.336134 0.000000 8 O 4.526777 2.233570 0.000000 9 O 2.931426 2.233564 4.437139 0.000000 10 C 3.623524 3.689843 3.354133 4.821136 0.000000 11 C 3.287903 4.538561 4.528988 5.164078 1.404769 12 C 2.662748 4.538719 5.164016 4.529335 2.392168 13 C 2.424845 3.690221 4.821495 3.354348 2.703128 14 H 4.408359 4.100429 3.104591 5.594079 1.102590 15 H 3.911436 5.415656 5.123915 6.117020 2.179295 16 H 2.924652 5.415879 6.116844 5.124533 3.398165 17 H 2.518600 4.101088 5.594590 3.105209 3.795888 18 C 4.066140 3.346170 3.472795 4.337063 1.491063 19 H 5.087560 4.390096 4.299190 5.340751 2.124656 20 H 4.432202 2.760549 2.696957 4.174948 2.151952 21 C 3.528644 3.346547 4.337842 3.472483 2.517549 22 H 4.450992 4.390594 5.341563 4.299094 3.260887 23 H 3.674665 2.761403 4.176311 2.696483 3.289856 11 12 13 14 15 11 C 0.000000 12 C 1.386948 0.000000 13 C 2.392193 1.404808 0.000000 14 H 2.177671 3.392854 3.795885 0.000000 15 H 1.099484 2.167248 3.398199 2.515384 0.000000 16 H 2.167249 1.099481 2.179333 4.312970 2.514950 17 H 3.392873 2.177693 1.102588 4.880663 4.313001 18 C 2.498101 2.889947 2.517527 2.206801 3.469776 19 H 2.974469 3.462333 3.261018 2.591226 3.799341 20 H 3.402207 3.840797 3.289685 2.492185 4.315907 21 C 2.889923 2.498094 1.491055 3.507059 3.983402 22 H 3.462113 2.974329 2.124645 4.214678 4.486309 23 H 3.840890 3.402254 2.151943 4.170271 4.938455 16 17 18 19 20 16 H 0.000000 17 H 2.515410 0.000000 18 C 3.983430 3.507038 0.000000 19 H 4.486570 4.214807 1.125656 0.000000 20 H 4.938353 4.170085 1.124275 1.800755 0.000000 21 C 3.469767 2.206804 1.522214 2.171010 2.179608 22 H 3.799209 2.591290 2.171007 2.263922 2.903229 23 H 4.315932 2.492140 2.179627 2.903109 2.290572 21 22 23 21 C 0.000000 22 H 1.125657 0.000000 23 H 1.124272 1.800753 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225198 0.8831304 0.6764513 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7800527261 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513510636661E-01 A.U. after 14 cycles Convg = 0.3846D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=3.12D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.50D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.79D-03 Max=4.75D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.76D-04 Max=6.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.08D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.02D-07 Max=2.30D-06 LinEq1: Iter= 9 NonCon= 8 RMS=5.06D-08 Max=5.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 102.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332344 -0.000053240 -0.000185373 2 6 0.008073050 -0.004807412 0.006990821 3 6 0.008076401 0.004805877 0.006983036 4 6 0.000334747 0.000053165 -0.000184382 5 1 -0.000842342 0.000568168 -0.000241951 6 1 -0.000841449 -0.000566953 -0.000243309 7 8 0.000481581 0.000001392 -0.001039746 8 8 -0.000203663 0.000236738 -0.000068853 9 8 -0.000203424 -0.000236717 -0.000070272 10 6 -0.010359569 0.002184963 -0.004922468 11 6 0.001898273 0.002721367 -0.001663985 12 6 0.001871966 -0.002703333 -0.001642731 13 6 -0.010336335 -0.002201100 -0.004943966 14 1 -0.000010787 0.000089542 -0.000075645 15 1 0.000449993 -0.000104730 0.000558281 16 1 0.000449526 0.000105847 0.000559560 17 1 -0.000011401 -0.000090099 -0.000076178 18 6 0.000219122 -0.000067424 0.000154471 19 1 0.000143300 -0.000058141 -0.000205825 20 1 0.000057271 0.000037151 0.000182855 21 6 0.000222580 0.000065908 0.000157241 22 1 0.000143077 0.000058085 -0.000204967 23 1 0.000055738 -0.000039055 0.000183387 ------------------------------------------------------------------- Cartesian Forces: Max 0.010359569 RMS 0.002897833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.26537 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358728 -1.139723 -0.231531 2 6 0 -0.201098 -0.718939 -1.067837 3 6 0 -0.200976 0.718787 -1.067952 4 6 0 -1.358505 1.139848 -0.231617 5 1 0 0.101653 -1.334010 -1.921305 6 1 0 0.101702 1.333661 -1.921591 7 8 0 -2.011118 0.000144 0.279129 8 8 0 -1.821878 -2.218247 0.105647 9 8 0 -1.821443 2.218479 0.105511 10 6 0 1.401615 -1.347927 0.125950 11 6 0 2.377172 -0.689368 -0.660593 12 6 0 2.377442 0.688318 -0.661013 13 6 0 1.402178 1.347748 0.125175 14 1 0 1.274009 -2.439702 0.035163 15 1 0 2.999200 -1.261313 -1.363652 16 1 0 2.999686 1.259585 -1.364431 17 1 0 1.275054 2.439526 0.033762 18 6 0 1.031158 -0.760805 1.447284 19 1 0 1.763901 -1.132946 2.215618 20 1 0 0.021393 -1.143749 1.760710 21 6 0 1.031608 0.761562 1.446891 22 1 0 1.764717 1.133670 2.214892 23 1 0 0.022131 1.145272 1.760301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488816 0.000000 3 C 2.343939 1.437726 0.000000 4 C 2.279571 2.343917 1.488833 0.000000 5 H 2.241830 1.094705 2.243607 3.332729 0.000000 6 H 3.332685 2.243603 1.094708 2.241826 2.667672 7 O 1.409142 2.368030 2.368055 1.409144 3.329516 8 O 1.221234 2.500383 3.553987 3.406650 2.930935 9 O 3.406643 3.553968 2.500401 1.221233 4.519564 10 C 2.791172 2.095100 2.874893 3.732981 2.425149 11 C 3.787329 2.610402 2.965752 4.181547 2.680101 12 C 4.181526 2.965595 2.610511 3.787554 3.295051 13 C 3.733276 2.874886 2.095053 2.791397 3.615421 14 H 2.948284 2.520630 3.656296 4.451346 2.534707 15 H 4.504223 3.259384 3.774833 5.102615 2.951616 16 H 5.102540 3.774592 3.259540 4.504602 3.928796 17 H 4.451765 3.656289 2.520592 2.948767 4.408938 18 C 2.945090 2.801079 3.167611 3.484492 3.541177 19 H 3.967291 3.848858 4.251058 4.572087 4.462918 20 H 2.423587 2.868910 3.394085 3.329910 3.687801 21 C 3.485066 3.167855 2.800986 2.945017 4.074430 22 H 4.572659 4.251224 3.848784 3.967362 5.095425 23 H 3.330970 3.394625 2.868916 2.423617 4.439300 6 7 8 9 10 6 H 0.000000 7 O 3.329481 0.000000 8 O 4.519503 2.233197 0.000000 9 O 2.930961 2.233188 4.436726 0.000000 10 C 3.615677 3.672534 3.338979 4.807055 0.000000 11 C 3.295531 4.540439 4.533940 5.164383 1.415648 12 C 2.680396 4.540584 5.164318 4.534268 2.391201 13 C 2.425013 3.672917 4.807415 3.339205 2.695675 14 H 4.409248 4.099320 3.104598 5.593337 1.102950 15 H 3.929464 5.421557 5.130044 6.124213 2.186022 16 H 2.951987 5.421774 6.124045 5.130642 3.402085 17 H 2.534383 4.099965 5.593837 3.105206 3.790688 18 C 4.074310 3.346501 3.473318 4.337490 1.492606 19 H 5.095445 4.391429 4.299729 5.342218 2.131709 20 H 4.438846 2.763092 2.700265 4.176159 2.149219 21 C 3.541002 3.346879 4.338269 3.473011 2.516294 22 H 4.462747 4.391922 5.343026 4.299632 3.264023 23 H 3.687567 2.763926 4.177500 2.699789 3.284832 11 12 13 14 15 11 C 0.000000 12 C 1.377686 0.000000 13 C 2.391210 1.415655 0.000000 14 H 2.182822 3.389209 3.790687 0.000000 15 H 1.099242 2.163642 3.402100 2.514273 0.000000 16 H 2.163638 1.099241 2.186031 4.315269 2.520898 17 H 3.389214 2.182819 1.102949 4.879228 4.315282 18 C 2.501999 2.890909 2.516272 2.207205 3.467716 19 H 2.974131 3.459543 3.264144 2.588821 3.788617 20 H 3.408645 3.843459 3.284676 2.495206 4.317730 21 C 2.890887 2.501978 1.492604 3.507110 3.982787 22 H 3.459333 2.973987 2.131708 4.214380 4.479495 23 H 3.843547 3.408674 2.149224 4.170772 4.941020 16 17 18 19 20 16 H 0.000000 17 H 2.514271 0.000000 18 C 3.982816 3.507086 0.000000 19 H 4.479746 4.214501 1.125051 0.000000 20 H 4.940926 4.170596 1.124503 1.800942 0.000000 21 C 3.467692 2.207207 1.522367 2.171717 2.179271 22 H 3.788477 2.588891 2.171720 2.266616 2.903807 23 H 4.317737 2.495165 2.179277 2.903680 2.289021 21 22 23 21 C 0.000000 22 H 1.125051 0.000000 23 H 1.124501 1.800943 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247987 0.8852816 0.6773825 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9859658155 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.541899148421E-01 A.U. after 14 cycles Convg = 0.3481D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=2.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.01D-03 Max=1.01D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.56D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.86D-04 Max=6.51D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.38D-05 Max=9.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.01D-06 Max=2.04D-05 LinEq1: Iter= 8 NonCon= 53 RMS=2.87D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.91D-08 Max=5.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 101.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738545 -0.000083429 -0.000302219 2 6 0.016031700 -0.008504819 0.014368246 3 6 0.016036259 0.008503818 0.014360569 4 6 0.000741916 0.000084204 -0.000302348 5 1 -0.001483144 0.000921906 -0.000662490 6 1 -0.001484033 -0.000922520 -0.000663003 7 8 0.000928384 0.000001219 -0.002170003 8 8 -0.000499416 0.000438969 -0.000141104 9 8 -0.000498344 -0.000438782 -0.000142689 10 6 -0.020258956 0.004683075 -0.010322731 11 6 0.003300737 0.004531872 -0.002929672 12 6 0.003296238 -0.004531368 -0.002926006 13 6 -0.020263609 -0.004681973 -0.010317932 14 1 -0.000037619 0.000166124 -0.000155204 15 1 0.000970700 -0.000270798 0.001099138 16 1 0.000970660 0.000271601 0.001099371 17 1 -0.000038009 -0.000166164 -0.000155009 18 6 0.000352166 -0.000096221 0.000174039 19 1 0.000317802 -0.000144733 -0.000438908 20 1 0.000104018 0.000088948 0.000396255 21 6 0.000352461 0.000093960 0.000174404 22 1 0.000317635 0.000144235 -0.000438831 23 1 0.000103906 -0.000089121 0.000396127 ------------------------------------------------------------------- Cartesian Forces: Max 0.020263609 RMS 0.005710417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.53066 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358062 -1.139743 -0.231721 2 6 0 -0.187841 -0.725748 -1.055665 3 6 0 -0.187715 0.725594 -1.055786 4 6 0 -1.357837 1.139870 -0.231807 5 1 0 0.088258 -1.326435 -1.929570 6 1 0 0.088297 1.326080 -1.929861 7 8 0 -2.010563 0.000145 0.277740 8 8 0 -1.822220 -2.217995 0.105551 9 8 0 -1.821784 2.218227 0.105415 10 6 0 1.384797 -1.343996 0.117321 11 6 0 2.379846 -0.685558 -0.662959 12 6 0 2.380114 0.684507 -0.663376 13 6 0 1.385355 1.343818 0.116551 14 1 0 1.273473 -2.438581 0.033608 15 1 0 3.009323 -1.264449 -1.353079 16 1 0 3.009810 1.262727 -1.353857 17 1 0 1.274516 2.438403 0.032209 18 6 0 1.031427 -0.760868 1.447332 19 1 0 1.767208 -1.134469 2.211134 20 1 0 0.022358 -1.142906 1.764667 21 6 0 1.031876 0.761623 1.446939 22 1 0 1.768022 1.135188 2.210407 23 1 0 0.023094 1.144428 1.764257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489863 0.000000 3 C 2.351230 1.451342 0.000000 4 C 2.279613 2.351204 1.489882 0.000000 5 H 2.238166 1.095795 2.247329 3.325094 0.000000 6 H 3.325045 2.247325 1.095799 2.238161 2.652516 7 O 1.408778 2.372173 2.372202 1.408781 3.322211 8 O 1.221402 2.499284 3.561605 3.406570 2.930276 9 O 3.406562 3.561582 2.499304 1.221401 4.511547 10 C 2.772512 2.057017 2.851697 3.716654 2.423032 11 C 3.790015 2.597856 2.956017 4.181908 2.695627 12 C 4.181887 2.955859 2.597964 3.790235 3.301476 13 C 3.716949 2.851690 2.056969 2.772733 3.605457 14 H 2.946584 2.501151 3.651556 4.449668 2.548661 15 H 4.510771 3.255843 3.777527 5.109803 2.978055 16 H 5.109732 3.777290 3.255998 4.511145 3.945969 17 H 4.450085 3.651549 2.501113 2.947062 4.407925 18 C 2.944898 2.784393 3.156181 3.484379 3.551465 19 H 3.966722 3.829001 4.237254 4.572361 4.472265 20 H 2.427166 2.858755 3.389746 3.331953 3.699380 21 C 3.484954 3.156424 2.784301 2.944824 4.080591 22 H 4.572932 4.237418 3.828928 3.966790 5.101040 23 H 3.333011 3.390282 2.858759 2.427193 4.444521 6 7 8 9 10 6 H 0.000000 7 O 3.322172 0.000000 8 O 4.511480 2.232772 0.000000 9 O 2.930304 2.232761 4.436223 0.000000 10 C 3.605714 3.655259 3.323999 4.792884 0.000000 11 C 3.301958 4.542114 4.538318 5.164888 1.425659 12 C 2.695927 4.542257 5.164821 4.538643 2.390601 13 C 2.422906 3.655639 4.793242 3.324222 2.687814 14 H 4.408235 4.097790 3.104376 5.592105 1.103411 15 H 3.946633 5.427525 5.136211 6.131544 2.192600 16 H 2.978428 5.427741 6.131379 5.136804 3.405883 17 H 2.548352 4.098430 5.592602 3.104981 3.784964 18 C 4.080476 3.346758 3.473744 4.337806 1.494603 19 H 5.101067 4.392825 4.300175 5.343733 2.138736 20 H 4.444073 2.765915 2.703877 4.177463 2.147190 21 C 3.551301 3.347135 4.338584 3.473437 2.515168 22 H 4.472107 4.393316 5.344539 4.300078 3.267143 23 H 3.699157 2.766745 4.178802 2.703401 3.280074 11 12 13 14 15 11 C 0.000000 12 C 1.370065 0.000000 13 C 2.390610 1.425665 0.000000 14 H 2.186860 3.385871 3.784962 0.000000 15 H 1.098918 2.161024 3.405898 2.512900 0.000000 16 H 2.161020 1.098917 2.192608 4.317361 2.527176 17 H 3.385875 2.186856 1.103411 4.876985 4.317371 18 C 2.505442 2.891912 2.515144 2.207243 3.465252 19 H 2.972753 3.456463 3.267261 2.585749 3.776687 20 H 3.414717 3.846277 3.279915 2.498125 4.319384 21 C 2.891890 2.505419 1.494601 3.506733 3.981880 22 H 3.456253 2.972608 2.138737 4.213651 4.471859 23 H 3.846363 3.414743 2.147195 4.170917 4.943484 16 17 18 19 20 16 H 0.000000 17 H 2.512895 0.000000 18 C 3.981909 3.506708 0.000000 19 H 4.472110 4.213772 1.124431 0.000000 20 H 4.943393 4.170742 1.124666 1.801085 0.000000 21 C 3.465226 2.207244 1.522491 2.172526 2.178832 22 H 3.776544 2.585820 2.172529 2.269657 2.904434 23 H 4.319387 2.498082 2.178837 2.904307 2.287334 21 22 23 21 C 0.000000 22 H 1.124431 0.000000 23 H 1.124665 1.801085 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272434 0.8875203 0.6783234 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2135717568 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.587054223846E-01 A.U. after 13 cycles Convg = 0.8921D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.43D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.49D-02 Max=2.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.26D-03 Max=8.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.82D-03 Max=2.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.63D-04 Max=5.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=6.79D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.00D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.65D-06 Max=1.74D-05 LinEq1: Iter= 8 NonCon= 41 RMS=2.29D-07 Max=1.39D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.97D-08 Max=4.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=7.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001215997 -0.000110019 -0.000072388 2 6 0.022597328 -0.011016364 0.020540137 3 6 0.022603816 0.011015641 0.020530830 4 6 0.001220237 0.000111020 -0.000072116 5 1 -0.001847873 0.001247182 -0.000816244 6 1 -0.001849264 -0.001248165 -0.000816714 7 8 0.001227886 0.000001410 -0.003320943 8 8 -0.000806322 0.000654339 -0.000298572 9 8 -0.000805019 -0.000653921 -0.000300202 10 6 -0.028158324 0.006913752 -0.015129011 11 6 0.004098040 0.005245253 -0.003700000 12 6 0.004093187 -0.005246056 -0.003696558 13 6 -0.028167106 -0.006911543 -0.015121676 14 1 -0.000100670 0.000246451 -0.000234572 15 1 0.001402436 -0.000422063 0.001589021 16 1 0.001402485 0.000422998 0.001589105 17 1 -0.000101113 -0.000246625 -0.000234230 18 6 0.000343552 -0.000102532 -0.000101913 19 1 0.000487659 -0.000228075 -0.000704065 20 1 0.000155990 0.000126355 0.000587849 21 6 0.000343590 0.000100046 -0.000101401 22 1 0.000487535 0.000227295 -0.000704159 23 1 0.000155952 -0.000126382 0.000587823 ------------------------------------------------------------------- Cartesian Forces: Max 0.028167106 RMS 0.007989476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.79594 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357258 -1.139791 -0.231643 2 6 0 -0.174415 -0.732024 -1.043259 3 6 0 -0.174285 0.731870 -1.043385 4 6 0 -1.357030 1.139918 -0.231729 5 1 0 0.076312 -1.318429 -1.935926 6 1 0 0.076342 1.318067 -1.936222 7 8 0 -2.010040 0.000146 0.276191 8 8 0 -1.822605 -2.217699 0.105390 9 8 0 -1.822168 2.217931 0.105253 10 6 0 1.368092 -1.339809 0.108204 11 6 0 2.382158 -0.682551 -0.665054 12 6 0 2.382423 0.681499 -0.665468 13 6 0 1.368645 1.339632 0.107438 14 1 0 1.272470 -2.437021 0.031826 15 1 0 3.019548 -1.267730 -1.341897 16 1 0 3.020035 1.266015 -1.342675 17 1 0 1.273509 2.436842 0.030429 18 6 0 1.031583 -0.760915 1.447140 19 1 0 1.770858 -1.136165 2.205830 20 1 0 0.023472 -1.142062 1.768913 21 6 0 1.032033 0.761669 1.446747 22 1 0 1.771672 1.136878 2.205102 23 1 0 0.024208 1.143584 1.768503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491346 0.000000 3 C 2.358276 1.463894 0.000000 4 C 2.279710 2.358246 1.491367 0.000000 5 H 2.234192 1.097082 2.250145 3.316960 0.000000 6 H 3.316906 2.250140 1.097086 2.234186 2.636495 7 O 1.408359 2.376245 2.376278 1.408363 3.314357 8 O 1.221484 2.498631 3.568837 3.406465 2.929427 9 O 3.406456 3.568810 2.498653 1.221484 4.502941 10 C 2.753732 2.018564 2.827886 3.700121 2.418186 11 C 3.792117 2.584870 2.946035 4.182188 2.708576 12 C 4.182167 2.945877 2.584978 3.792333 3.306346 13 C 3.700414 2.827878 2.018514 2.753947 3.593153 14 H 2.944095 2.481189 3.645689 4.447272 2.560096 15 H 4.517241 3.252317 3.779957 5.116999 3.003012 16 H 5.116932 3.779724 3.252470 4.517610 3.961919 17 H 4.447688 3.645682 2.481152 2.944568 4.404758 18 C 2.944219 2.767192 3.144080 3.483855 3.559283 19 H 3.965653 3.808412 4.222622 4.572301 4.478711 20 H 2.430771 2.848790 3.385225 3.334035 3.709411 21 C 3.484431 3.144323 2.767101 2.944143 4.084444 22 H 4.572872 4.222784 3.808339 3.965720 5.104008 23 H 3.335092 3.385759 2.848793 2.430795 4.448260 6 7 8 9 10 6 H 0.000000 7 O 3.314313 0.000000 8 O 4.502867 2.232295 0.000000 9 O 2.929456 2.232283 4.435630 0.000000 10 C 3.593411 3.638059 3.309267 4.778628 0.000000 11 C 3.306831 4.543503 4.542058 5.165513 1.434659 12 C 2.708882 4.543643 5.165446 4.542380 2.390214 13 C 2.418069 3.638435 4.778983 3.309487 2.679441 14 H 4.405067 4.095652 3.103708 5.590237 1.104016 15 H 3.962579 5.433458 5.142326 6.138916 2.198930 16 H 3.003387 5.433673 6.138755 5.142914 3.409440 17 H 2.559801 4.096289 5.590733 3.104310 3.778636 18 C 4.084334 3.346910 3.474032 4.337981 1.497032 19 H 5.104041 4.394303 4.300528 5.345299 2.145630 20 H 4.447814 2.769121 2.707823 4.178960 2.145941 21 C 3.559129 3.347286 4.338758 3.473725 2.514129 22 H 4.478564 4.394793 5.346102 4.300433 3.270144 23 H 3.709198 2.769948 4.180297 2.707347 3.275646 11 12 13 14 15 11 C 0.000000 12 C 1.364050 0.000000 13 C 2.390225 1.434666 0.000000 14 H 2.189798 3.382807 3.778634 0.000000 15 H 1.098552 2.159394 3.409456 2.511302 0.000000 16 H 2.159390 1.098552 2.198939 4.319225 2.533745 17 H 3.382811 2.189792 1.104016 4.873863 4.319234 18 C 2.508297 2.892826 2.514103 2.206914 3.462310 19 H 2.970088 3.452864 3.270259 2.582036 3.763363 20 H 3.420343 3.849187 3.275484 2.500878 4.320810 21 C 2.892803 2.508273 1.497030 3.505913 3.980604 22 H 3.452653 2.969943 2.145632 4.212492 4.463243 23 H 3.849272 3.420367 2.145946 4.170724 4.945815 16 17 18 19 20 16 H 0.000000 17 H 2.511295 0.000000 18 C 3.980635 3.505888 0.000000 19 H 4.463496 4.212613 1.123811 0.000000 20 H 4.945726 4.170548 1.124766 1.801191 0.000000 21 C 3.462281 2.206915 1.522584 2.173440 2.178342 22 H 3.763218 2.582107 2.173444 2.273044 2.905173 23 H 4.320809 2.500834 2.178347 2.905047 2.285646 21 22 23 21 C 0.000000 22 H 1.123811 0.000000 23 H 1.124765 1.801192 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299225 0.8898859 0.6792940 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4700191968 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.645156290648E-01 A.U. after 13 cycles Convg = 0.6760D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.37D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.31D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.41D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.71D-04 Max=2.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.02D-06 Max=7.89D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.23D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 33 RMS=1.61D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.45D-08 Max=2.12D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=2.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001821145 -0.000140760 0.000460304 2 6 0.027620077 -0.012266337 0.025434579 3 6 0.027627731 0.012265722 0.025424045 4 6 0.001826203 0.000141989 0.000460913 5 1 -0.001944779 0.001511381 -0.000738060 6 1 -0.001946380 -0.001512522 -0.000738543 7 8 0.001382163 0.000001619 -0.004462162 8 8 -0.001104539 0.000883606 -0.000539977 9 8 -0.001103063 -0.000882944 -0.000541610 10 6 -0.033895917 0.008853375 -0.019206942 11 6 0.004269759 0.005065581 -0.003953681 12 6 0.004264147 -0.005066454 -0.003950382 13 6 -0.033907426 -0.008851291 -0.019198167 14 1 -0.000216436 0.000349824 -0.000328904 15 1 0.001714393 -0.000542881 0.002005959 16 1 0.001714423 0.000543971 0.002005976 17 1 -0.000216997 -0.000350021 -0.000328473 18 6 0.000183714 -0.000089578 -0.000665169 19 1 0.000651615 -0.000303025 -0.000993632 20 1 0.000212523 0.000144995 0.000756148 21 6 0.000183572 0.000086718 -0.000664572 22 1 0.000651535 0.000301984 -0.000993853 23 1 0.000212537 -0.000144952 0.000756201 ------------------------------------------------------------------- Cartesian Forces: Max 0.033907426 RMS 0.009705277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.06123 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356267 -1.139854 -0.231278 2 6 0 -0.160881 -0.737750 -1.030625 3 6 0 -0.160747 0.737596 -1.030756 4 6 0 -1.356037 1.139981 -0.231364 5 1 0 0.066043 -1.310162 -1.940327 6 1 0 0.066064 1.309794 -1.940626 7 8 0 -2.009557 0.000146 0.274472 8 8 0 -1.823032 -2.217360 0.105156 9 8 0 -1.822595 2.217593 0.105019 10 6 0 1.351546 -1.335379 0.098650 11 6 0 2.384097 -0.680227 -0.666866 12 6 0 2.384358 0.679175 -0.667279 13 6 0 1.352093 1.335202 0.097888 14 1 0 1.270868 -2.435027 0.029738 15 1 0 3.029708 -1.271111 -1.330194 16 1 0 3.030195 1.269401 -1.330973 17 1 0 1.271904 2.434847 0.028344 18 6 0 1.031615 -0.760948 1.446665 19 1 0 1.774864 -1.137999 2.199660 20 1 0 0.024751 -1.141280 1.773418 21 6 0 1.032065 0.761700 1.446273 22 1 0 1.775676 1.138706 2.198931 23 1 0 0.025488 1.142803 1.773008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493182 0.000000 3 C 2.365006 1.475346 0.000000 4 C 2.279835 2.364971 1.493204 0.000000 5 H 2.229981 1.098502 2.252125 3.308484 0.000000 6 H 3.308424 2.252119 1.098507 2.229974 2.619956 7 O 1.407896 2.380204 2.380241 1.407900 3.306109 8 O 1.221507 2.498398 3.575648 3.406329 2.928415 9 O 3.406319 3.575617 2.498422 1.221506 4.493934 10 C 2.734837 1.979863 2.803535 3.683384 2.410514 11 C 3.793589 2.571486 2.935791 4.182274 2.718804 12 C 4.182253 2.935633 2.571593 3.793800 3.309486 13 C 3.683676 2.803527 1.979812 2.735047 3.578574 14 H 2.940653 2.460696 3.638641 4.444040 2.568673 15 H 4.523452 3.248703 3.782006 5.124016 3.026069 16 H 5.123952 3.781776 3.248855 4.523816 3.976387 17 H 4.444454 3.638634 2.460659 2.941122 4.399416 18 C 2.942966 2.749464 3.131290 3.482843 3.564503 19 H 3.964019 3.787090 4.207141 4.571828 4.482097 20 H 2.434341 2.839005 3.380529 3.336147 3.717812 21 C 3.483420 3.131532 2.749373 2.942888 4.085935 22 H 4.572398 4.207300 3.787018 3.964084 5.104239 23 H 3.337204 3.381060 2.839008 2.434363 4.450565 6 7 8 9 10 6 H 0.000000 7 O 3.306060 0.000000 8 O 4.493854 2.231770 0.000000 9 O 2.928446 2.231757 4.434953 0.000000 10 C 3.578833 3.620988 3.294827 4.764328 0.000000 11 C 3.309973 4.544581 4.545188 5.166181 1.442705 12 C 2.719114 4.544718 5.166112 4.545507 2.389932 13 C 2.410405 3.621359 4.764680 3.295043 2.670581 14 H 4.399724 4.092817 3.102465 5.587670 1.104756 15 H 3.977044 5.439231 5.148272 6.146197 2.204983 16 H 3.026447 5.439444 6.146038 5.148855 3.412706 17 H 2.568392 4.093450 5.588163 3.103064 3.771722 18 C 4.085829 3.346943 3.474162 4.338000 1.499824 19 H 5.104278 4.395857 4.300793 5.346890 2.152301 20 H 4.450122 2.772742 2.712074 4.180702 2.145439 21 C 3.564358 3.347319 4.338776 3.473856 2.513144 22 H 4.481961 4.396345 5.347689 4.300700 3.272944 23 H 3.717608 2.773568 4.182039 2.711600 3.271588 11 12 13 14 15 11 C 0.000000 12 C 1.359402 0.000000 13 C 2.389944 1.442714 0.000000 14 H 2.191771 3.379933 3.771720 0.000000 15 H 1.098163 2.158598 3.412723 2.509509 0.000000 16 H 2.158594 1.098163 2.204994 4.320828 2.540512 17 H 3.379937 2.191764 1.104756 4.869875 4.320836 18 C 2.510525 2.893549 2.513116 2.206233 3.458842 19 H 2.966090 3.448615 3.273058 2.577761 3.748630 20 H 3.425502 3.852117 3.271422 2.503399 4.321924 21 C 2.893526 2.510500 1.499822 3.504663 3.978902 22 H 3.448403 2.965944 2.152305 4.210914 4.453598 23 H 3.852201 3.425525 2.145443 4.170231 4.947947 16 17 18 19 20 16 H 0.000000 17 H 2.509500 0.000000 18 C 3.978933 3.504637 0.000000 19 H 4.453852 4.211035 1.123204 0.000000 20 H 4.947860 4.170055 1.124809 1.801274 0.000000 21 C 3.458811 2.206234 1.522648 2.174442 2.177852 22 H 3.748482 2.577832 2.174446 2.276706 2.906052 23 H 4.321919 2.503355 2.177856 2.905926 2.284083 21 22 23 21 C 0.000000 22 H 1.123203 0.000000 23 H 1.124808 1.801274 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328572 0.8923903 0.6803016 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7575960026 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.712938605876E-01 A.U. after 13 cycles Convg = 0.4413D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.32D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.18D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.56D-03 Max=6.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.41D-03 Max=1.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.95D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.52D-06 Max=4.60D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.86D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=7.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.70D-08 Max=1.88D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.82D-09 Max=3.92D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002539582 -0.000164194 0.001181579 2 6 0.031415381 -0.012658014 0.029347571 3 6 0.031423653 0.012657423 0.029336090 4 6 0.002545348 0.000165654 0.001182397 5 1 -0.001849284 0.001707482 -0.000517471 6 1 -0.001850943 -0.001708718 -0.000517932 7 8 0.001428241 0.000001828 -0.005563174 8 8 -0.001380840 0.001110804 -0.000840063 9 8 -0.001379191 -0.001109899 -0.000841654 10 6 -0.038007556 0.010529689 -0.022625524 11 6 0.004021429 0.004461606 -0.003853894 12 6 0.004015238 -0.004462099 -0.003850993 13 6 -0.038021286 -0.010528063 -0.022615534 14 1 -0.000369651 0.000462382 -0.000436121 15 1 0.001920315 -0.000634464 0.002353219 16 1 0.001920286 0.000635729 0.002353181 17 1 -0.000370355 -0.000462597 -0.000435614 18 6 -0.000076514 -0.000066102 -0.001435749 19 1 0.000804609 -0.000365255 -0.001291028 20 1 0.000271872 0.000145066 0.000898554 21 6 -0.000076831 0.000062764 -0.001435130 22 1 0.000804556 0.000363961 -0.001291365 23 1 0.000271941 -0.000144984 0.000898654 ------------------------------------------------------------------- Cartesian Forces: Max 0.038021286 RMS 0.011003703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.32653 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355062 -1.139922 -0.230627 2 6 0 -0.147300 -0.742962 -1.017783 3 6 0 -0.147163 0.742808 -1.017919 4 6 0 -1.354829 1.140050 -0.230712 5 1 0 0.057527 -1.301793 -1.942868 6 1 0 0.057540 1.301419 -1.943170 7 8 0 -2.009118 0.000147 0.272590 8 8 0 -1.823499 -2.216984 0.104846 9 8 0 -1.823061 2.217217 0.104708 10 6 0 1.335182 -1.330736 0.088732 11 6 0 2.385679 -0.678445 -0.668406 12 6 0 2.385938 0.677393 -0.668818 13 6 0 1.335723 1.330561 0.087974 14 1 0 1.268627 -2.432639 0.027312 15 1 0 3.039657 -1.274541 -1.318069 16 1 0 3.040144 1.272838 -1.318847 17 1 0 1.269659 2.432458 0.025920 18 6 0 1.031524 -0.760967 1.445891 19 1 0 1.779196 -1.139928 2.192644 20 1 0 0.026199 -1.140611 1.778121 21 6 0 1.031973 0.761717 1.445499 22 1 0 1.780009 1.140628 2.191913 23 1 0 0.026936 1.142134 1.777712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495286 0.000000 3 C 2.371396 1.485770 0.000000 4 C 2.279971 2.371358 1.495310 0.000000 5 H 2.225619 1.100013 2.253402 3.299822 0.000000 6 H 3.299756 2.253396 1.100018 2.225610 2.603211 7 O 1.407399 2.384038 2.384079 1.407403 3.297624 8 O 1.221490 2.498536 3.582049 3.406160 2.927280 9 O 3.406149 3.582014 2.498561 1.221490 4.484709 10 C 2.715845 1.941033 2.778778 3.666468 2.400133 11 C 3.794437 2.557774 2.925304 4.182092 2.726373 12 C 4.182072 2.925146 2.557880 3.794644 3.310873 13 C 3.666758 2.778768 1.940980 2.716050 3.561936 14 H 2.936221 2.439689 3.630487 4.439956 2.574333 15 H 4.529262 3.244911 3.783597 5.130702 3.047002 16 H 5.130641 3.783370 3.245060 4.529620 3.989252 17 H 4.440369 3.630480 2.439652 2.936685 4.392041 18 C 2.941107 2.731234 3.117852 3.481313 3.567191 19 H 3.961795 3.765078 4.190855 4.570893 4.482500 20 H 2.437817 2.829365 3.375672 3.338272 3.724610 21 C 3.481891 3.118093 2.731144 2.941028 4.085175 22 H 4.571463 4.191012 3.765006 3.961858 5.101841 23 H 3.339329 3.376201 2.829368 2.437836 4.451565 6 7 8 9 10 6 H 0.000000 7 O 3.297571 0.000000 8 O 4.484622 2.231202 0.000000 9 O 2.927312 2.231188 4.434202 0.000000 10 C 3.562195 3.604081 3.280695 4.750024 0.000000 11 C 3.311361 4.545349 4.547769 5.166822 1.449926 12 C 2.726686 4.545484 5.166753 4.548085 2.389676 13 C 2.400031 3.604448 4.750373 3.280908 2.661297 14 H 4.392348 4.089281 3.100606 5.584415 1.105619 15 H 3.989905 5.444736 5.153947 6.153267 2.210765 16 H 3.047380 5.444948 6.153112 5.154525 3.415666 17 H 2.574063 4.089910 5.584906 3.101202 3.764289 18 C 4.085072 3.346854 3.474125 4.337857 1.502906 19 H 5.101885 4.397465 4.300972 5.348472 2.158704 20 H 4.451123 2.776773 2.716581 4.182712 2.145605 21 C 3.567054 3.347229 4.338632 3.473819 2.512193 22 H 4.482373 4.397952 5.349268 4.300881 3.275498 23 H 3.724415 2.777597 4.184049 2.716107 3.267912 11 12 13 14 15 11 C 0.000000 12 C 1.355837 0.000000 13 C 2.389690 1.449936 0.000000 14 H 2.192950 3.377171 3.764287 0.000000 15 H 1.097761 2.158453 3.415685 2.507547 0.000000 16 H 2.158449 1.097761 2.210776 4.322150 2.547379 17 H 3.377174 2.192942 1.105619 4.865098 4.322157 18 C 2.512130 2.894013 2.512163 2.205238 3.454827 19 H 2.960810 3.443655 3.275610 2.573023 3.732558 20 H 3.430195 3.854999 3.267742 2.505653 4.322645 21 C 2.893990 2.512104 1.502904 3.503023 3.976738 22 H 3.443441 2.960662 2.158709 4.208949 4.442941 23 H 3.855083 3.430216 2.145610 4.169496 4.949814 16 17 18 19 20 16 H 0.000000 17 H 2.507536 0.000000 18 C 3.976770 3.502997 0.000000 19 H 4.443197 4.209069 1.122615 0.000000 20 H 4.949729 4.169319 1.124804 1.801340 0.000000 21 C 3.454795 2.205238 1.522684 2.175505 2.177400 22 H 3.732407 2.573093 2.175509 2.280556 2.907081 23 H 4.322636 2.505608 2.177405 2.906955 2.282745 21 22 23 21 C 0.000000 22 H 1.122615 0.000000 23 H 1.124803 1.801340 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360453 0.8950327 0.6813477 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0760909778 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.788138333353E-01 A.U. after 13 cycles Convg = 0.3213D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.28D-01 Max=3.44D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.76D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.30D-03 Max=1.19D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.14D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.17D-06 Max=5.32D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.84D-07 Max=7.96D-06 LinEq1: Iter= 8 NonCon= 25 RMS=1.32D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.67D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.94D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003329189 -0.000174308 0.001995680 2 6 0.034310033 -0.012591674 0.032553347 3 6 0.034318524 0.012591008 0.032541041 4 6 0.003335562 0.000175997 0.001996585 5 1 -0.001639172 0.001845000 -0.000229769 6 1 -0.001640792 -0.001846291 -0.000230195 7 8 0.001406751 0.000002031 -0.006605512 8 8 -0.001625951 0.001325253 -0.001175108 9 8 -0.001624120 -0.001324110 -0.001176627 10 6 -0.041015996 0.011962606 -0.025477597 11 6 0.003549447 0.003759868 -0.003559167 12 6 0.003542760 -0.003759740 -0.003556742 13 6 -0.041031487 -0.011961538 -0.025466485 14 1 -0.000539374 0.000572093 -0.000549073 15 1 0.002043700 -0.000702559 0.002642568 16 1 0.002043588 0.000704005 0.002642479 17 1 -0.000540232 -0.000572319 -0.000548500 18 6 -0.000385798 -0.000038535 -0.002330410 19 1 0.000942763 -0.000413581 -0.001582481 20 1 0.000332030 0.000129777 0.001014280 21 6 -0.000386300 0.000034648 -0.002329801 22 1 0.000942722 0.000412048 -0.001582921 23 1 0.000332153 -0.000129680 0.001014406 ------------------------------------------------------------------- Cartesian Forces: Max 0.041031487 RMS 0.012017248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.59182 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353636 -1.139988 -0.229702 2 6 0 -0.133724 -0.747724 -1.004757 3 6 0 -0.133584 0.747570 -1.004898 4 6 0 -1.353400 1.140117 -0.229787 5 1 0 0.050705 -1.293435 -1.943741 6 1 0 0.050711 1.293055 -1.944046 7 8 0 -2.008722 0.000148 0.270553 8 8 0 -1.823996 -2.216575 0.104459 9 8 0 -1.823558 2.216808 0.104321 10 6 0 1.319011 -1.325922 0.078527 11 6 0 2.386937 -0.677075 -0.669698 12 6 0 2.387194 0.676023 -0.670109 13 6 0 1.319545 1.325747 0.077774 14 1 0 1.265773 -2.429917 0.024548 15 1 0 3.049296 -1.277987 -1.305600 16 1 0 3.049782 1.276291 -1.306379 17 1 0 1.266801 2.429735 0.023159 18 6 0 1.031316 -0.760974 1.444817 19 1 0 1.783811 -1.141909 2.184840 20 1 0 0.027815 -1.140085 1.782959 21 6 0 1.031765 0.761722 1.444425 22 1 0 1.784624 1.142602 2.184107 23 1 0 0.028553 1.141609 1.782550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497587 0.000000 3 C 2.377463 1.495295 0.000000 4 C 2.280105 2.377422 1.497612 0.000000 5 H 2.221182 1.101592 2.254127 3.291098 0.000000 6 H 3.291027 2.254120 1.101597 2.221171 2.586489 7 O 1.406877 2.387749 2.387794 1.406882 3.289027 8 O 1.221451 2.498980 3.588081 3.405960 2.926058 9 O 3.405948 3.588042 2.499008 1.221450 4.475402 10 C 2.696779 1.902172 2.753763 3.649409 2.387305 11 C 3.794703 2.543814 2.914618 4.181607 2.731496 12 C 4.181586 2.914459 2.543918 3.794906 3.310602 13 C 3.649697 2.753752 1.902117 2.696978 3.543528 14 H 2.930847 2.418229 3.621378 4.435076 2.577236 15 H 4.534579 3.240880 3.784709 5.136958 3.065781 16 H 5.136899 3.784485 3.241027 4.534932 4.000523 17 H 4.435488 3.621371 2.418192 2.931305 4.382873 18 C 2.938650 2.712547 3.103836 3.479270 3.567554 19 H 3.958989 3.742440 4.173843 4.569482 4.480157 20 H 2.441149 2.819823 3.370673 3.340393 3.729924 21 C 3.479848 3.104076 2.712457 2.938568 4.082380 22 H 4.570051 4.173996 3.742368 3.959051 5.097046 23 H 3.341450 3.371201 2.819826 2.441167 4.451424 6 7 8 9 10 6 H 0.000000 7 O 3.288970 0.000000 8 O 4.475310 2.230599 0.000000 9 O 2.926091 2.230584 4.433384 0.000000 10 C 3.543787 3.587359 3.266868 4.735752 0.000000 11 C 3.311092 4.545825 4.549873 5.167392 1.456472 12 C 2.731812 4.545958 5.167321 4.550186 2.389405 13 C 2.387209 3.587721 4.736097 3.267077 2.651669 14 H 4.383178 4.085101 3.098156 5.580536 1.106595 15 H 4.001172 5.449902 5.159282 6.160047 2.216302 16 H 3.066159 5.450112 6.159894 5.159854 3.418340 17 H 2.576977 4.085725 5.581024 3.098749 3.756428 18 C 4.082280 3.346645 3.473923 4.337560 1.506215 19 H 5.097096 4.399102 4.301066 5.350015 2.164822 20 H 4.450984 2.781184 2.721286 4.184990 2.146348 21 C 3.567424 3.347019 4.338334 3.473619 2.511264 22 H 4.480037 4.399587 5.350808 4.300978 3.277784 23 H 3.729738 2.782006 4.186326 2.720813 3.264611 11 12 13 14 15 11 C 0.000000 12 C 1.353098 0.000000 13 C 2.389421 1.456483 0.000000 14 H 2.193500 3.374462 3.756425 0.000000 15 H 1.097354 2.158792 3.418360 2.505432 0.000000 16 H 2.158787 1.097353 2.216313 4.323197 2.554278 17 H 3.374466 2.193491 1.106596 4.859652 4.323203 18 C 2.513150 2.894180 2.511232 2.203975 3.450267 19 H 2.954356 3.437976 3.277895 2.567915 3.715257 20 H 3.434438 3.857779 3.264437 2.507631 4.322911 21 C 2.894157 2.513123 1.506213 3.501053 3.974101 22 H 3.437762 2.954206 2.164827 4.206636 4.431331 23 H 3.857863 3.434457 2.146353 4.168583 4.951364 16 17 18 19 20 16 H 0.000000 17 H 2.505419 0.000000 18 C 3.974133 3.501027 0.000000 19 H 4.431589 4.206757 1.122049 0.000000 20 H 4.951279 4.168405 1.124758 1.801398 0.000000 21 C 3.450232 2.203975 1.522696 2.176603 2.177015 22 H 3.715103 2.567985 2.176608 2.284511 2.908257 23 H 4.322898 2.507586 2.177020 2.908131 2.281694 21 22 23 21 C 0.000000 22 H 1.122049 0.000000 23 H 1.124757 1.801398 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394688 0.8978041 0.6824297 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4236253302 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.869187821139E-01 A.U. after 12 cycles Convg = 0.8879D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.25D-01 Max=3.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.20D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.20D-03 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.06D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.71D-05 Max=3.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.30D-06 Max=6.60D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.08D-06 Max=8.48D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.46D-07 Max=1.67D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004145704 -0.000172132 0.002838719 2 6 0.036496309 -0.012310710 0.035199575 3 6 0.036504666 0.012309839 0.035186435 4 6 0.004152574 0.000174033 0.002839621 5 1 -0.001373796 0.001937984 0.000076364 6 1 -0.001375324 -0.001939307 0.000075967 7 8 0.001350944 0.000002229 -0.007580769 8 8 -0.001835181 0.001522126 -0.001527284 9 8 -0.001833152 -0.001520748 -0.001528711 10 6 -0.043225796 0.013153632 -0.027815073 11 6 0.002978295 0.003108149 -0.003170730 12 6 0.002971153 -0.003107276 -0.003168776 13 6 -0.043242549 -0.013153075 -0.027802843 14 1 -0.000708999 0.000671629 -0.000661044 15 1 0.002105329 -0.000753112 0.002885337 16 1 0.002105123 0.000754743 0.002885201 17 1 -0.000710013 -0.000671862 -0.000660412 18 6 -0.000707920 -0.000010234 -0.003281365 19 1 0.001064166 -0.000448877 -0.001859140 20 1 0.000391392 0.000103262 0.001104617 21 6 -0.000708612 0.000005754 -0.003280769 22 1 0.001064123 0.000447122 -0.001859667 23 1 0.000391566 -0.000103169 0.001104749 ------------------------------------------------------------------- Cartesian Forces: Max 0.043242549 RMS 0.012816714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.85713 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351991 -1.140050 -0.228522 2 6 0 -0.120195 -0.752110 -0.991569 3 6 0 -0.120051 0.751955 -0.991714 4 6 0 -1.351753 1.140179 -0.228607 5 1 0 0.045422 -1.285145 -1.943174 6 1 0 0.045422 1.284759 -1.943480 7 8 0 -2.008365 0.000148 0.268370 8 8 0 -1.824519 -2.216137 0.103996 9 8 0 -1.824080 2.216371 0.103857 10 6 0 1.303030 -1.320977 0.068108 11 6 0 2.387910 -0.676011 -0.670769 12 6 0 2.388164 0.674960 -0.671179 13 6 0 1.303559 1.320802 0.067359 14 1 0 1.262364 -2.426921 0.021462 15 1 0 3.058574 -1.281433 -1.292829 16 1 0 3.059059 1.279744 -1.293609 17 1 0 1.263387 2.426738 0.020075 18 6 0 1.031003 -0.760970 1.443454 19 1 0 1.788670 -1.143913 2.176306 20 1 0 0.029594 -1.139719 1.787879 21 6 0 1.031452 0.761717 1.443062 22 1 0 1.789482 1.144598 2.175570 23 1 0 0.030333 1.141243 1.787471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500020 0.000000 3 C 2.383238 1.504066 0.000000 4 C 2.280229 2.383193 1.500047 0.000000 5 H 2.216720 1.103226 2.254426 3.282383 0.000000 6 H 3.282308 2.254418 1.103231 2.216707 2.569904 7 O 1.406336 2.391344 2.391392 1.406342 3.280388 8 O 1.221398 2.499672 3.593795 3.405729 2.924778 9 O 3.405716 3.593753 2.499701 1.221398 4.466093 10 C 2.677660 1.863356 2.728632 3.632245 2.372365 11 C 3.794440 2.529682 2.903784 4.180806 2.734467 12 C 4.180786 2.903626 2.529785 3.794638 3.308840 13 C 3.632531 2.728620 1.863300 2.677854 3.523650 14 H 2.924617 2.396391 3.611489 4.429486 2.577672 15 H 4.539364 3.236589 3.785366 5.142739 3.082539 16 H 5.142682 3.785144 3.236734 4.539711 4.010311 17 H 4.429897 3.611482 2.396355 2.925070 4.372169 18 C 2.935621 2.693449 3.089322 3.476735 3.565862 19 H 3.955625 3.719234 4.156186 4.567597 4.475374 20 H 2.444311 2.810340 3.365556 3.342495 3.733920 21 C 3.477314 3.089562 2.693360 2.935537 4.077805 22 H 4.568165 4.156337 3.719163 3.955686 5.090132 23 H 3.343553 3.366082 2.810344 2.444327 4.450314 6 7 8 9 10 6 H 0.000000 7 O 3.280327 0.000000 8 O 4.465995 2.229964 0.000000 9 O 2.924812 2.229948 4.432508 0.000000 10 C 3.523908 3.570829 3.253331 4.721539 0.000000 11 C 3.309330 4.546033 4.551572 5.167860 1.462492 12 C 2.734784 4.546163 5.167788 4.551882 2.389106 13 C 2.372274 3.571187 4.721880 3.253537 2.641779 14 H 4.372472 4.080355 3.095172 5.576117 1.107674 15 H 4.010957 5.454692 5.164242 6.166496 2.221632 16 H 3.082915 5.454900 6.166346 5.164807 3.420769 17 H 2.577422 4.080975 5.576603 3.095760 3.748233 18 C 4.077708 3.346324 3.473567 4.337116 1.509696 19 H 5.090186 4.400747 4.301077 5.351497 2.170644 20 H 4.449875 2.785944 2.726147 4.187527 2.147582 21 C 3.565739 3.346697 4.337889 3.473262 2.510352 22 H 4.475262 4.401230 5.352286 4.300991 3.279800 23 H 3.733741 2.786765 4.188862 2.725675 3.261671 11 12 13 14 15 11 C 0.000000 12 C 1.350972 0.000000 13 C 2.389124 1.462504 0.000000 14 H 2.193564 3.371772 3.748230 0.000000 15 H 1.096943 2.159484 3.420792 2.503173 0.000000 16 H 2.159479 1.096943 2.221644 4.323991 2.561177 17 H 3.371776 2.193554 1.107675 4.853660 4.323996 18 C 2.513633 2.894038 2.510318 2.202495 3.445166 19 H 2.946838 3.431598 3.279910 2.562511 3.696819 20 H 3.438260 3.860425 3.261493 2.509351 4.322681 21 C 2.894015 2.513605 1.509694 3.498812 3.970993 22 H 3.431381 2.946687 2.170650 4.204020 4.418825 23 H 3.860509 3.438277 2.147587 4.167551 4.952560 16 17 18 19 20 16 H 0.000000 17 H 2.503158 0.000000 18 C 3.971025 3.498784 0.000000 19 H 4.419085 4.204141 1.121506 0.000000 20 H 4.952478 4.167373 1.124677 1.801455 0.000000 21 C 3.445129 2.202494 1.522687 2.177717 2.176713 22 H 3.696660 2.562581 2.177722 2.288511 2.909573 23 H 4.322664 2.509305 2.176718 2.909447 2.280962 21 22 23 21 C 0.000000 22 H 1.121506 0.000000 23 H 1.124676 1.801454 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2431037 0.9006920 0.6835430 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7976506693 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.954799132087E-01 A.U. after 12 cycles Convg = 0.7484D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.22D-01 Max=2.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.98D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.85D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-03 Max=9.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.01D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.76D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=7.12D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.12D-06 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.45D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.96D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004950382 -0.000161457 0.003671095 2 6 0.038013953 -0.011917404 0.037304959 3 6 0.038021790 0.011916161 0.037290902 4 6 0.004957650 0.000163552 0.003671911 5 1 -0.001092963 0.001998099 0.000371700 6 1 -0.001094376 -0.001999440 0.000371321 7 8 0.001282961 0.000002422 -0.008484260 8 8 -0.002007707 0.001698663 -0.001883340 9 8 -0.002005461 -0.001697064 -0.001884654 10 6 -0.044726486 0.014075602 -0.029622620 11 6 0.002375832 0.002549177 -0.002742283 12 6 0.002368273 -0.002547501 -0.002740748 13 6 -0.044743935 -0.014075419 -0.029609235 14 1 -0.000867363 0.000755998 -0.000766771 15 1 0.002120348 -0.000790593 0.003089444 16 1 0.002120042 0.000792404 0.003089259 17 1 -0.000868517 -0.000756230 -0.000766090 18 6 -0.001019004 0.000017362 -0.004236862 19 1 0.001168217 -0.000472516 -0.002115045 20 1 0.000448929 0.000069258 0.001171542 21 6 -0.001019876 -0.000022445 -0.004236255 22 1 0.001168163 0.000470557 -0.002115639 23 1 0.000449149 -0.000069187 0.001171668 ------------------------------------------------------------------- Cartesian Forces: Max 0.044743935 RMS 0.013414745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.12245 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350133 -1.140106 -0.227100 2 6 0 -0.106748 -0.756184 -0.978232 3 6 0 -0.106602 0.756028 -0.978383 4 6 0 -1.349892 1.140236 -0.227185 5 1 0 0.041478 -1.276928 -1.941388 6 1 0 0.041472 1.276536 -1.941696 7 8 0 -2.008040 0.000149 0.266040 8 8 0 -1.825063 -2.215671 0.103457 9 8 0 -1.824624 2.215905 0.103318 10 6 0 1.287238 -1.315942 0.057533 11 6 0 2.388634 -0.675174 -0.671646 12 6 0 2.388885 0.674124 -0.672056 13 6 0 1.287760 1.315766 0.056790 14 1 0 1.258460 -2.423710 0.018070 15 1 0 3.067494 -1.284884 -1.279746 16 1 0 3.067977 1.283203 -1.280527 17 1 0 1.259478 2.423526 0.016687 18 6 0 1.030597 -0.760957 1.441811 19 1 0 1.793751 -1.145921 2.167076 20 1 0 0.031541 -1.139519 1.792855 21 6 0 1.031046 0.761702 1.441420 22 1 0 1.794563 1.146597 2.166338 23 1 0 0.032281 1.141043 1.792447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502531 0.000000 3 C 2.388748 1.512212 0.000000 4 C 2.280341 2.388700 1.502559 0.000000 5 H 2.212258 1.104905 2.254377 3.273696 0.000000 6 H 3.273616 2.254370 1.104911 2.212244 2.553464 7 O 1.405777 2.394820 2.394871 1.405783 3.271726 8 O 1.221339 2.500552 3.599234 3.405470 2.923458 9 O 3.405455 3.599189 2.500583 1.221338 4.456797 10 C 2.658507 1.824647 2.703511 3.615014 2.355659 11 C 3.793700 2.515451 2.892859 4.179694 2.735598 12 C 4.179674 2.892700 2.515552 3.793894 3.305772 13 C 3.615298 2.703498 1.824592 2.658696 3.502570 14 H 2.917620 2.374249 3.600979 4.423275 2.575972 15 H 4.543616 3.232065 3.785634 5.148047 3.097516 16 H 5.147993 3.785415 3.232207 4.543957 4.018794 17 H 4.423683 3.600971 2.374213 2.918068 4.360154 18 C 2.932047 2.673984 3.074379 3.473732 3.562390 19 H 3.951724 3.695505 4.137954 4.565248 4.468457 20 H 2.447293 2.800892 3.360348 3.344577 3.736784 21 C 3.474312 3.074617 2.673896 2.931961 4.071689 22 H 4.565815 4.138101 3.695435 3.951783 5.081358 23 H 3.345636 3.360872 2.800897 2.447308 4.448392 6 7 8 9 10 6 H 0.000000 7 O 3.271661 0.000000 8 O 4.456694 2.229299 0.000000 9 O 2.923493 2.229282 4.431577 0.000000 10 C 3.502827 3.554494 3.240068 4.707411 0.000000 11 C 3.306263 4.545994 4.552929 5.168216 1.468114 12 C 2.735916 4.546121 5.168143 4.553235 2.388784 13 C 2.355572 3.554847 4.707749 3.240270 2.631708 14 H 4.360455 4.075120 3.091712 5.571239 1.108844 15 H 4.019435 5.459103 5.168823 6.172617 2.226790 16 H 3.097891 5.459309 6.172469 5.169382 3.423009 17 H 2.575731 4.075734 5.571721 3.092296 3.739794 18 C 4.071594 3.345898 3.473065 4.336538 1.513307 19 H 5.081417 4.402389 4.301012 5.352907 2.176151 20 H 4.447954 2.791038 2.731144 4.190316 2.149242 21 C 3.562273 3.346270 4.337310 3.472761 2.509458 22 H 4.468351 4.402870 5.353692 4.300929 3.281544 23 H 3.736612 2.791857 4.191652 2.730674 3.259082 11 12 13 14 15 11 C 0.000000 12 C 1.349299 0.000000 13 C 2.388805 1.468127 0.000000 14 H 2.193258 3.369082 3.739792 0.000000 15 H 1.096531 2.160442 3.423034 2.500771 0.000000 16 H 2.160436 1.096531 2.226803 4.324571 2.568087 17 H 3.369086 2.193247 1.108846 4.847236 4.324576 18 C 2.513628 2.893586 2.509422 2.200842 3.439523 19 H 2.938338 3.424532 3.281652 2.556855 3.677270 20 H 3.441696 3.862921 3.258901 2.510844 4.321923 21 C 2.893563 2.513598 1.513304 3.496354 3.967414 22 H 3.424314 2.938185 2.176158 4.201137 4.405445 23 H 3.863004 3.441711 2.149248 4.166460 4.953384 16 17 18 19 20 16 H 0.000000 17 H 2.500754 0.000000 18 C 3.967447 3.496327 0.000000 19 H 4.405708 4.201258 1.120986 0.000000 20 H 4.953302 4.166280 1.124568 1.801518 0.000000 21 C 3.439484 2.200841 1.522660 2.178835 2.176501 22 H 3.677108 2.556925 2.178840 2.292518 2.911024 23 H 4.321902 2.510797 2.176508 2.910898 2.280561 21 22 23 21 C 0.000000 22 H 1.120986 0.000000 23 H 1.124567 1.801517 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469274 0.9036839 0.6846819 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1957308732 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.104362168943 A.U. after 12 cycles Convg = 0.7868D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.21D-01 Max=2.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.95D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.54D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.75D-04 Max=1.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.96D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.82D-05 Max=3.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.60D-06 Max=6.77D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.10D-06 Max=9.04D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.38D-07 Max=1.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005708501 -0.000146864 0.004467965 2 6 0.038771144 -0.011418188 0.038780250 3 6 0.038777990 0.011416380 0.038765172 4 6 0.005716057 0.000149127 0.004468624 5 1 -0.000821736 0.002032205 0.000638158 6 1 -0.000823028 -0.002033562 0.000637775 7 8 0.001213481 0.000002600 -0.009309361 8 8 -0.002145139 0.001851757 -0.002232602 9 8 -0.002142646 -0.001849947 -0.002233799 10 6 -0.045440292 0.014667996 -0.030813914 11 6 0.001777983 0.002080448 -0.002297906 12 6 0.001770068 -0.002077942 -0.002296742 13 6 -0.045457733 -0.014667980 -0.030799336 14 1 -0.001007050 0.000820267 -0.000862132 15 1 0.002098614 -0.000817365 0.003258657 16 1 0.002098210 0.000819351 0.003258423 17 1 -0.001008332 -0.000820490 -0.000861407 18 6 -0.001301253 0.000043436 -0.005155801 19 1 0.001254690 -0.000485224 -0.002344715 20 1 0.000503944 0.000030599 0.001216541 21 6 -0.001302291 -0.000049125 -0.005155149 22 1 0.001254613 0.000483083 -0.002345349 23 1 0.000504206 -0.000030561 0.001216649 ------------------------------------------------------------------- Cartesian Forces: Max 0.045457733 RMS 0.013778849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38777 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348060 -1.140155 -0.225439 2 6 0 -0.093425 -0.759993 -0.964753 3 6 0 -0.093277 0.759837 -0.964909 4 6 0 -1.347817 1.140286 -0.225523 5 1 0 0.038658 -1.268740 -1.938581 6 1 0 0.038647 1.268343 -1.938891 7 8 0 -2.007738 0.000150 0.263551 8 8 0 -1.825629 -2.215178 0.102840 9 8 0 -1.825189 2.215413 0.102700 10 6 0 1.271633 -1.310856 0.046853 11 6 0 2.389142 -0.674506 -0.672352 12 6 0 2.389391 0.673456 -0.672762 13 6 0 1.272149 1.310681 0.046115 14 1 0 1.254104 -2.420334 0.014378 15 1 0 3.076103 -1.288362 -1.266272 16 1 0 3.076585 1.286689 -1.267054 17 1 0 1.255117 2.420149 0.012998 18 6 0 1.030109 -0.760936 1.439893 19 1 0 1.799063 -1.147924 2.157141 20 1 0 0.033669 -1.139486 1.797885 21 6 0 1.030557 0.761679 1.439502 22 1 0 1.799875 1.148591 2.156400 23 1 0 0.034410 1.141010 1.797477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505064 0.000000 3 C 2.394007 1.519831 0.000000 4 C 2.280442 2.393955 1.505092 0.000000 5 H 2.207799 1.106621 2.254012 3.265010 0.000000 6 H 3.264926 2.254005 1.106627 2.207784 2.537083 7 O 1.405198 2.398154 2.398208 1.405205 3.263005 8 O 1.221275 2.501569 3.604420 3.405183 2.922107 9 O 3.405167 3.604373 2.501601 1.221274 4.447480 10 C 2.639332 1.786108 2.678509 3.597750 2.337509 11 C 3.792525 2.501190 2.881898 4.178276 2.735183 12 C 4.178256 2.881738 2.501290 3.792713 3.301571 13 C 3.598032 2.678496 1.786053 2.639515 3.480507 14 H 2.909919 2.351864 3.589976 4.416510 2.572456 15 H 4.547364 3.227382 3.785619 5.152917 3.111022 16 H 5.152865 3.785401 3.227521 4.547697 4.026185 17 H 4.416917 3.589968 2.351830 2.910362 4.346992 18 C 2.927939 2.654177 3.059056 3.470272 3.557377 19 H 3.947294 3.671270 4.119187 4.562438 4.459659 20 H 2.450105 2.791475 3.355082 3.346646 3.738704 21 C 3.470853 3.059292 2.654091 2.927851 4.064223 22 H 4.563004 4.119330 3.671202 3.947352 5.070922 23 H 3.347705 3.355603 2.791483 2.450119 4.445790 6 7 8 9 10 6 H 0.000000 7 O 3.262937 0.000000 8 O 4.447371 2.228602 0.000000 9 O 2.922143 2.228584 4.430591 0.000000 10 C 3.480762 3.538357 3.227067 4.693399 0.000000 11 C 3.302062 4.545727 4.553997 5.168455 1.473440 12 C 2.735502 4.545852 5.168380 4.554300 2.388456 13 C 2.337427 3.538705 4.693733 3.227266 2.621537 14 H 4.347291 4.069453 3.087826 5.565967 1.110092 15 H 4.026822 5.463155 5.173048 6.178445 2.231797 16 H 3.111393 5.463358 6.178299 5.173600 3.425120 17 H 2.572222 4.070062 5.566447 3.088405 3.731195 18 C 4.064130 3.345377 3.472430 4.335835 1.517006 19 H 5.070985 4.404031 4.300881 5.354247 2.181294 20 H 4.445352 2.796479 2.736289 4.193370 2.151286 21 C 3.557265 3.345748 4.336605 3.472127 2.508584 22 H 4.459560 4.404511 5.355028 4.300800 3.283003 23 H 3.738540 2.797296 4.194704 2.735821 3.256847 11 12 13 14 15 11 C 0.000000 12 C 1.347962 0.000000 13 C 2.388479 1.473454 0.000000 14 H 2.192676 3.366389 3.731194 0.000000 15 H 1.096118 2.161610 3.425147 2.498220 0.000000 16 H 2.161604 1.096117 2.231810 4.324989 2.575051 17 H 3.366394 2.192665 1.110093 4.840484 4.324994 18 C 2.513170 2.892826 2.508545 2.199061 3.433307 19 H 2.928882 3.416762 3.283110 2.550969 3.656543 20 H 3.444783 3.865265 3.256662 2.512156 4.320604 21 C 2.892803 2.513139 1.517003 3.493732 3.963349 22 H 3.416542 2.928727 2.181301 4.198017 4.391148 23 H 3.865349 3.444796 2.151292 4.165366 4.953817 16 17 18 19 20 16 H 0.000000 17 H 2.498201 0.000000 18 C 3.963382 3.493704 0.000000 19 H 4.391414 4.198139 1.120488 0.000000 20 H 4.953737 4.165184 1.124433 1.801597 0.000000 21 C 3.433265 2.199060 1.522616 2.179952 2.176386 22 H 3.656378 2.551038 2.179958 2.296515 2.912612 23 H 4.320579 2.512109 2.176392 2.912487 2.280497 21 22 23 21 C 0.000000 22 H 1.120488 0.000000 23 H 1.124432 1.801596 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509244 0.9067698 0.6858405 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6160483286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.113398971670 A.U. after 12 cycles Convg = 0.6687D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.92D-02 Max=2.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.57D-04 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.84D-05 Max=3.07D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.56D-06 Max=5.56D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.07D-06 Max=8.86D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.30D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=9.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006384775 -0.000133134 0.005211577 2 6 0.038574979 -0.010760656 0.039451697 3 6 0.038580313 0.010758067 0.039435560 4 6 0.006392496 0.000135529 0.005212005 5 1 -0.000575810 0.002041969 0.000862648 6 1 -0.000576988 -0.002043345 0.000862242 7 8 0.001142050 0.000002766 -0.010043358 8 8 -0.002250277 0.001976299 -0.002565038 9 8 -0.002247501 -0.001974291 -0.002566108 10 6 -0.045169307 0.014838248 -0.031240711 11 6 0.001206382 0.001685132 -0.001844903 12 6 0.001198201 -0.001681778 -0.001844078 13 6 -0.045185970 -0.014838170 -0.031224980 14 1 -0.001122184 0.000858324 -0.000943402 15 1 0.002045847 -0.000833545 0.003392425 16 1 0.002045353 0.000835692 0.003392141 17 1 -0.001123569 -0.000858525 -0.000942643 18 6 -0.001537597 0.000066903 -0.006001314 19 1 0.001322866 -0.000486453 -0.002541191 20 1 0.000555830 -0.000010734 0.001239875 21 6 -0.001538770 -0.000073173 -0.006000564 22 1 0.001322756 0.000484149 -0.002541836 23 1 0.000556126 0.000010726 0.001239955 ------------------------------------------------------------------- Cartesian Forces: Max 0.045185970 RMS 0.013843833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65309 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345761 -1.140202 -0.223522 2 6 0 -0.080278 -0.763565 -0.951126 3 6 0 -0.080128 0.763408 -0.951287 4 6 0 -1.345514 1.140334 -0.223606 5 1 0 0.036757 -1.260501 -1.934907 6 1 0 0.036742 1.260098 -1.935219 7 8 0 -2.007455 0.000150 0.260870 8 8 0 -1.826222 -2.214654 0.102136 9 8 0 -1.825781 2.214889 0.101996 10 6 0 1.256224 -1.305764 0.036109 11 6 0 2.389461 -0.673963 -0.672903 12 6 0 2.389707 0.672915 -0.673313 13 6 0 1.256735 1.305589 0.035377 14 1 0 1.249310 -2.416842 0.010366 15 1 0 3.084494 -1.291906 -1.252248 16 1 0 3.084974 1.290242 -1.253031 17 1 0 1.250317 2.416656 0.008989 18 6 0 1.029546 -0.760908 1.437689 19 1 0 1.804653 -1.149919 2.146429 20 1 0 0.036012 -1.139628 1.802996 21 6 0 1.029994 0.761648 1.437298 22 1 0 1.805464 1.150576 2.145685 23 1 0 0.036754 1.141152 1.802590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507551 0.000000 3 C 2.398999 1.526973 0.000000 4 C 2.280535 2.398945 1.507580 0.000000 5 H 2.203331 1.108363 2.253304 3.256261 0.000000 6 H 3.256173 2.253297 1.108369 2.203315 2.520599 7 O 1.404592 2.401293 2.401350 1.404600 3.254149 8 O 1.221206 2.502667 3.609349 3.404869 2.920727 9 O 3.404852 3.609299 2.502701 1.221206 4.438059 10 C 2.620142 1.747813 2.653726 3.580487 2.318201 11 C 3.790937 2.486975 2.870959 4.176552 2.733477 12 C 4.176532 2.870797 2.487075 3.791120 3.296375 13 C 3.580769 2.653712 1.747761 2.620321 3.457627 14 H 2.901535 2.329291 3.578571 4.409235 2.567392 15 H 4.550653 3.222669 3.785462 5.157409 3.123413 16 H 5.157359 3.785246 3.222805 4.550979 4.032725 17 H 4.409640 3.578563 2.329259 2.901972 4.332776 18 C 2.923280 2.634037 3.043373 3.466343 3.551004 19 H 3.942317 3.646516 4.099886 4.559153 4.449156 20 H 2.452768 2.782110 3.349793 3.348724 3.739858 21 C 3.466925 3.043608 2.633954 2.923191 4.055536 22 H 4.559717 4.100024 3.646450 3.942374 5.058938 23 H 3.349783 3.350312 2.782119 2.452781 4.442614 6 7 8 9 10 6 H 0.000000 7 O 3.254077 0.000000 8 O 4.437945 2.227869 0.000000 9 O 2.920764 2.227850 4.429544 0.000000 10 C 3.457879 3.522433 3.214329 4.679541 0.000000 11 C 3.296866 4.545244 4.554822 5.168579 1.478546 12 C 2.733795 4.545365 5.168504 4.555121 2.388145 13 C 2.318124 3.522777 4.679871 3.214525 2.611354 14 H 4.333072 4.063389 3.083537 5.560352 1.111397 15 H 4.033357 5.466890 5.176963 6.184043 2.236655 16 H 3.123781 5.467090 6.183900 5.177507 3.427165 17 H 2.567165 4.063992 5.560828 3.084111 3.722524 18 C 4.055445 3.344771 3.471670 4.335013 1.520749 19 H 5.059006 4.405696 4.300703 5.355529 2.185980 20 H 4.442177 2.802322 2.741628 4.196720 2.153696 21 C 3.550898 3.345140 4.335782 3.471367 2.507729 22 H 4.449062 4.406173 5.356306 4.300624 3.284141 23 H 3.739701 2.803137 4.198054 2.741162 3.254990 11 12 13 14 15 11 C 0.000000 12 C 1.346878 0.000000 13 C 2.388170 1.478561 0.000000 14 H 2.191900 3.363706 3.722523 0.000000 15 H 1.095702 2.162964 3.427194 2.495511 0.000000 16 H 2.162958 1.095702 2.236669 4.325310 2.582148 17 H 3.363711 2.191889 1.111399 4.833499 4.325315 18 C 2.512275 2.891749 2.507689 2.197195 3.426445 19 H 2.918419 3.408218 3.284247 2.544850 3.634440 20 H 3.447556 3.867466 3.254801 2.513343 4.318674 21 C 2.891726 2.512244 1.520745 3.490993 3.958751 22 H 3.407996 2.918261 2.185986 4.194683 4.375795 23 H 3.867549 3.447568 2.153702 4.164334 4.953838 16 17 18 19 20 16 H 0.000000 17 H 2.495489 0.000000 18 C 3.958784 3.490965 0.000000 19 H 4.376064 4.194806 1.120014 0.000000 20 H 4.953760 4.164151 1.124273 1.801705 0.000000 21 C 3.426401 2.197194 1.522556 2.181067 2.176370 22 H 3.634271 2.544920 2.181073 2.300495 2.914349 23 H 4.318644 2.513295 2.176377 2.914223 2.280780 21 22 23 21 C 0.000000 22 H 1.120014 0.000000 23 H 1.124271 1.801704 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550900 0.9099440 0.6870130 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0577064165 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.122374927997 A.U. after 12 cycles Convg = 0.5602D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.42D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.90D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.79D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.81D-05 Max=2.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.44D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=1.02D-06 Max=8.46D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.22D-07 Max=8.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=8.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006937806 -0.000125337 0.005885159 2 6 0.037165726 -0.009860168 0.039083841 3 6 0.037169053 0.009856604 0.039066769 4 6 0.006945559 0.000127827 0.005885282 5 1 -0.000365950 0.002024088 0.001033180 6 1 -0.000367024 -0.002025492 0.001032732 7 8 0.001057067 0.000002916 -0.010663444 8 8 -0.002326458 0.002063743 -0.002869295 9 8 -0.002323360 -0.002061554 -0.002870228 10 6 -0.043637544 0.014468374 -0.030710024 11 6 0.000679217 0.001344962 -0.001381299 12 6 0.000670909 -0.001340750 -0.001380758 13 6 -0.043652660 -0.014468019 -0.030693365 14 1 -0.001206515 0.000862222 -0.001006491 15 1 0.001964651 -0.000836848 0.003485566 16 1 0.001964077 0.000839137 0.003485230 17 1 -0.001207973 -0.000862386 -0.001005712 18 6 -0.001707379 0.000085654 -0.006734611 19 1 0.001370847 -0.000474019 -0.002694277 20 1 0.000603791 -0.000053346 0.001240149 21 6 -0.001708644 -0.000092465 -0.006733703 22 1 0.001370694 0.000471580 -0.002694896 23 1 0.000604111 0.000053278 0.001240194 ------------------------------------------------------------------- Cartesian Forces: Max 0.043652660 RMS 0.013523335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91842 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343205 -1.140249 -0.221306 2 6 0 -0.067383 -0.766897 -0.937332 3 6 0 -0.067232 0.766739 -0.937500 4 6 0 -1.342956 1.140382 -0.221390 5 1 0 0.035585 -1.252088 -1.930483 6 1 0 0.035565 1.251679 -1.930797 7 8 0 -2.007190 0.000151 0.257941 8 8 0 -1.826854 -2.214094 0.101329 9 8 0 -1.826413 2.214330 0.101190 10 6 0 1.241040 -1.300722 0.025341 11 6 0 2.389612 -0.673517 -0.673305 12 6 0 2.389855 0.672470 -0.673714 13 6 0 1.241546 1.300547 0.024614 14 1 0 1.244056 -2.413287 0.005982 15 1 0 3.092809 -1.295571 -1.237405 16 1 0 3.093286 1.293917 -1.238190 17 1 0 1.245057 2.413100 0.004608 18 6 0 1.028917 -0.760872 1.435164 19 1 0 1.810620 -1.151903 2.134784 20 1 0 0.038633 -1.139959 1.808251 21 6 0 1.029365 0.761611 1.434773 22 1 0 1.811430 1.152550 2.134038 23 1 0 0.039376 1.141483 1.807844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509903 0.000000 3 C 2.403673 1.533636 0.000000 4 C 2.280631 2.403617 1.509932 0.000000 5 H 2.198831 1.110118 2.252165 3.247351 0.000000 6 H 3.247258 2.252159 1.110123 2.198813 2.503767 7 O 1.403946 2.404141 2.404199 1.403955 3.245032 8 O 1.221128 2.503785 3.613973 3.404529 2.919315 9 O 3.404511 3.613921 2.503820 1.221127 4.428406 10 C 2.600944 1.709877 2.629265 3.563271 2.297985 11 C 3.788940 2.472904 2.860108 4.174509 2.730693 12 C 4.174489 2.859946 2.473003 3.789118 3.290285 13 C 3.563552 2.629251 1.709829 2.601119 3.434049 14 H 2.892439 2.306580 3.566818 4.401464 2.560992 15 H 4.553548 3.218129 3.785357 5.161605 3.135102 16 H 5.161558 3.785142 3.218262 4.553867 4.038681 17 H 4.401866 3.566810 2.306551 2.892870 4.317523 18 C 2.918010 2.613551 3.027321 3.461896 3.543385 19 H 3.936738 3.621191 4.080005 4.555345 4.437024 20 H 2.455316 2.772840 3.344526 3.350848 3.740416 21 C 3.462478 3.027553 2.613471 2.917919 4.045680 22 H 4.555908 4.080139 3.621128 3.936794 5.045418 23 H 3.351907 3.345042 2.772853 2.455328 4.438951 6 7 8 9 10 6 H 0.000000 7 O 3.244957 0.000000 8 O 4.428287 2.227090 0.000000 9 O 2.919354 2.227070 4.428424 0.000000 10 C 3.434297 3.506760 3.201874 4.665899 0.000000 11 C 3.290776 4.544548 4.555440 5.168594 1.483479 12 C 2.731011 4.544666 5.168519 4.555735 2.387874 13 C 2.297914 3.507100 4.666227 3.202067 2.601270 14 H 4.317816 4.056940 3.078841 5.554429 1.112737 15 H 4.039309 5.470369 5.180635 6.189506 2.241340 16 H 3.135466 5.470566 6.189365 5.181171 3.429210 17 H 2.560774 4.057537 5.554901 3.079410 3.713883 18 C 4.045591 3.344093 3.470792 4.334077 1.524478 19 H 5.045491 4.407430 4.300512 5.356775 2.190050 20 H 4.438516 2.808683 2.747251 4.200442 2.156477 21 C 3.543285 3.344460 4.334845 3.470490 2.506895 22 H 4.436937 4.407904 5.357547 4.300436 3.284889 23 H 3.740267 2.809496 4.201774 2.746787 3.253564 11 12 13 14 15 11 C 0.000000 12 C 1.345987 0.000000 13 C 2.387902 1.483495 0.000000 14 H 2.191011 3.361062 3.713881 0.000000 15 H 1.095284 2.164505 3.429242 2.492627 0.000000 16 H 2.164498 1.095283 2.241353 4.325619 2.589489 17 H 3.361068 2.190999 1.112738 4.826387 4.325625 18 C 2.510928 2.890326 2.506853 2.195294 3.418797 19 H 2.906793 3.398752 3.284993 2.538480 3.610583 20 H 3.450042 3.869534 3.253372 2.514474 4.316043 21 C 2.890304 2.510896 1.524474 3.488196 3.953522 22 H 3.398527 2.906634 2.190055 4.191148 4.359112 23 H 3.869617 3.450051 2.156484 4.163453 4.953405 16 17 18 19 20 16 H 0.000000 17 H 2.492603 0.000000 18 C 3.953556 3.488167 0.000000 19 H 4.359384 4.191272 1.119568 0.000000 20 H 4.953329 4.163270 1.124084 1.801861 0.000000 21 C 3.418751 2.195293 1.522483 2.182180 2.176466 22 H 3.610410 2.538551 2.182186 2.304454 2.916255 23 H 4.316008 2.514426 2.176474 2.916130 2.281442 21 22 23 21 C 0.000000 22 H 1.119568 0.000000 23 H 1.124083 1.801860 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594334 0.9132058 0.6881926 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5208964503 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.131016238128 A.U. after 12 cycles Convg = 0.4781D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.89D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.80D-03 Max=3.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=9.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.64D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.72D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.28D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.80D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-07 Max=7.56D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007313429 -0.000129042 0.006467259 2 6 0.034257641 -0.008622292 0.037403220 3 6 0.034258626 0.008617638 0.037385630 4 6 0.007321053 0.000131578 0.006467006 5 1 -0.000201308 0.001970498 0.001136835 6 1 -0.000202290 -0.001971940 0.001136331 7 8 0.000934018 0.000003045 -0.011131479 8 8 -0.002377334 0.002100158 -0.003130372 9 8 -0.002373858 -0.002097797 -0.003131164 10 6 -0.040533383 0.013427048 -0.029009266 11 6 0.000218139 0.001044036 -0.000899407 12 6 0.000209874 -0.001038960 -0.000899123 13 6 -0.040546316 -0.013426285 -0.028992210 14 1 -0.001251733 0.000822238 -0.001046087 15 1 0.001855091 -0.000822123 0.003527379 16 1 0.001854453 0.000824525 0.003526995 17 1 -0.001253230 -0.000822355 -0.001045307 18 6 -0.001782149 0.000095734 -0.007308695 19 1 0.001394737 -0.000443797 -0.002788598 20 1 0.000646572 -0.000096039 0.001213887 21 6 -0.001783466 -0.000103027 -0.007307576 22 1 0.001394532 0.000441260 -0.002789152 23 1 0.000646904 0.000095898 0.001213893 ------------------------------------------------------------------- Cartesian Forces: Max 0.040546316 RMS 0.012722411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18374 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340338 -1.140305 -0.218703 2 6 0 -0.054869 -0.769952 -0.923342 3 6 0 -0.054718 0.769791 -0.923516 4 6 0 -1.340086 1.140439 -0.218787 5 1 0 0.034953 -1.243329 -1.925385 6 1 0 0.034928 1.242914 -1.925702 7 8 0 -2.006949 0.000152 0.254663 8 8 0 -1.827552 -2.213488 0.100389 9 8 0 -1.827109 2.213724 0.100249 10 6 0 1.226145 -1.295811 0.014590 11 6 0 2.389612 -0.673146 -0.673544 12 6 0 2.389851 0.672102 -0.673953 13 6 0 1.226646 1.295637 0.013870 14 1 0 1.238272 -2.409742 0.001121 15 1 0 3.101262 -1.299432 -1.221309 16 1 0 3.101737 1.297790 -1.222096 17 1 0 1.239266 2.409555 -0.000249 18 6 0 1.028232 -0.760833 1.432245 19 1 0 1.817137 -1.153863 2.121933 20 1 0 0.041643 -1.140517 1.813750 21 6 0 1.028679 0.761568 1.431855 22 1 0 1.817947 1.154498 2.121185 23 1 0 0.042388 1.142039 1.813343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511988 0.000000 3 C 2.407914 1.539744 0.000000 4 C 2.280744 2.407857 1.512017 0.000000 5 H 2.194266 1.111866 2.250430 3.238141 0.000000 6 H 3.238045 2.250426 1.111871 2.194248 2.486243 7 O 1.403242 2.406527 2.406586 1.403252 3.235463 8 O 1.221031 2.504840 3.618187 3.404162 2.917857 9 O 3.404143 3.618134 2.504876 1.221031 4.418335 10 C 2.581752 1.672495 2.605258 3.546170 2.277103 11 C 3.786508 2.459117 2.849439 4.172115 2.727020 12 C 4.172096 2.849275 2.459216 3.786681 3.283368 13 C 3.546450 2.605245 1.672454 2.581924 3.409867 14 H 2.882538 2.283803 3.554745 4.393185 2.553414 15 H 4.556134 3.214078 3.785575 5.165617 3.146606 16 H 5.165572 3.785362 3.214209 4.556444 4.044387 17 H 4.393585 3.554736 2.283778 2.882963 4.301172 18 C 2.912002 2.592678 3.010848 3.456830 3.534557 19 H 3.930447 3.595204 4.059440 4.550918 4.423231 20 H 2.457791 2.763748 3.339340 3.353079 3.740554 21 C 3.457413 3.011077 2.592603 2.911909 4.034621 22 H 4.551479 4.059568 3.595147 3.930501 5.030246 23 H 3.354138 3.339852 2.763765 2.457802 4.434876 6 7 8 9 10 6 H 0.000000 7 O 3.235384 0.000000 8 O 4.418211 2.226249 0.000000 9 O 2.917898 2.226227 4.427212 0.000000 10 C 3.410111 3.491425 3.189757 4.652584 0.000000 11 C 3.283858 4.543638 4.555886 5.168511 1.488253 12 C 2.727337 4.543754 5.168435 4.556176 2.387674 13 C 2.277040 3.491762 4.652909 3.189947 2.591448 14 H 4.301462 4.050103 3.073702 5.548227 1.114078 15 H 4.045009 5.473686 5.184167 6.194968 2.245780 16 H 3.146965 5.473879 6.194830 5.184694 3.431327 17 H 2.553204 4.050693 5.548696 3.074265 3.705419 18 C 4.034534 3.343370 3.469805 4.333033 1.528109 19 H 5.030324 4.409318 4.300372 5.358021 2.193243 20 H 4.434443 2.815778 2.753318 4.204670 2.159661 21 C 3.534462 3.343736 4.333799 3.469504 2.506081 22 H 4.423151 4.409790 5.358788 4.300299 3.285116 23 H 3.740413 2.816589 4.206002 2.752857 3.252677 11 12 13 14 15 11 C 0.000000 12 C 1.345248 0.000000 13 C 2.387705 1.488269 0.000000 14 H 2.190096 3.358514 3.705419 0.000000 15 H 1.094864 2.166253 3.431361 2.489549 0.000000 16 H 2.166246 1.094864 2.245792 4.326032 2.597223 17 H 3.358522 2.190084 1.114079 4.819297 4.326038 18 C 2.509062 2.888491 2.506037 2.193430 3.410117 19 H 2.893702 3.388086 3.285219 2.531829 3.584332 20 H 3.452249 3.871477 3.252482 2.515646 4.312552 21 C 2.888468 2.509028 1.528104 3.485417 3.947481 22 H 3.387860 2.893541 2.193247 4.187421 4.340615 23 H 3.871558 3.452255 2.159667 4.162864 4.952434 16 17 18 19 20 16 H 0.000000 17 H 2.489524 0.000000 18 C 3.947515 3.485389 0.000000 19 H 4.340890 4.187546 1.119158 0.000000 20 H 4.952360 4.162679 1.123861 1.802092 0.000000 21 C 3.410067 2.193429 1.522401 2.183289 2.176697 22 H 3.584156 2.531901 2.183295 2.308362 2.918366 23 H 4.312512 2.515597 2.176705 2.918241 2.282556 21 22 23 21 C 0.000000 22 H 1.119157 0.000000 23 H 1.123859 1.802090 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639824 0.9165596 0.6893692 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0069414895 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.138990259954 A.U. after 12 cycles Convg = 0.4038D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.88D-02 Max=1.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.51D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.55D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.43D-07 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-07 Max=6.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=7.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=8.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007434980 -0.000150363 0.006924124 2 6 0.029596658 -0.006968940 0.034128066 3 6 0.029595326 0.006963249 0.034110807 4 6 0.007442288 0.000152891 0.006923426 5 1 -0.000091880 0.001867825 0.001158822 6 1 -0.000092774 -0.001869312 0.001158265 7 8 0.000730545 0.000003151 -0.011384477 8 8 -0.002407154 0.002062776 -0.003325813 9 8 -0.002403235 -0.002060254 -0.003326463 10 6 -0.035564002 0.011590284 -0.025944041 11 6 -0.000145698 0.000769023 -0.000387145 12 6 -0.000153702 -0.000763080 -0.000387089 13 6 -0.035574461 -0.011589156 -0.025927571 14 1 -0.001245669 0.000727664 -0.001054596 15 1 0.001714635 -0.000780221 0.003499483 16 1 0.001713950 0.000782696 0.003499061 17 1 -0.001247166 -0.000727733 -0.001053845 18 6 -0.001720081 0.000090339 -0.007660034 19 1 0.001387347 -0.000389313 -0.002800699 20 1 0.000682043 -0.000137311 0.001154787 21 6 -0.001721405 -0.000098026 -0.007658679 22 1 0.001387082 0.000386732 -0.002801145 23 1 0.000682373 0.000137079 0.001154755 ------------------------------------------------------------------- Cartesian Forces: Max 0.035574461 RMS 0.011354843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44904 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337064 -1.140384 -0.215544 2 6 0 -0.042966 -0.772635 -0.909113 3 6 0 -0.042816 0.772472 -0.909295 4 6 0 -1.336809 1.140519 -0.215628 5 1 0 0.034631 -1.233981 -1.919661 6 1 0 0.034601 1.233558 -1.919980 7 8 0 -2.006766 0.000153 0.250859 8 8 0 -1.828361 -2.212822 0.099258 9 8 0 -1.827917 2.213059 0.099118 10 6 0 1.211679 -1.291172 0.003916 11 6 0 2.389475 -0.672838 -0.673576 12 6 0 2.389711 0.671796 -0.673985 13 6 0 1.212176 1.290998 0.003203 14 1 0 1.231833 -2.406335 -0.004404 15 1 0 3.110197 -1.303586 -1.203234 16 1 0 3.110668 1.301956 -1.204023 17 1 0 1.232819 2.406148 -0.005771 18 6 0 1.027514 -0.760794 1.428796 19 1 0 1.824511 -1.155750 2.107415 20 1 0 0.045249 -1.141375 1.819655 21 6 0 1.027960 0.761526 1.428406 22 1 0 1.825318 1.156371 2.106665 23 1 0 0.045996 1.142896 1.819248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513594 0.000000 3 C 2.411511 1.545108 0.000000 4 C 2.280903 2.411454 1.513621 0.000000 5 H 2.189594 1.113583 2.247819 3.228440 0.000000 6 H 3.228339 2.247817 1.113588 2.189575 2.467539 7 O 1.402447 2.408163 2.408222 1.402457 3.225142 8 O 1.220900 2.505711 3.621786 3.403773 2.916316 9 O 3.403752 3.621733 2.505748 1.220899 4.407566 10 C 2.562614 1.636043 2.581926 3.529322 2.255850 11 C 3.783581 2.445855 2.839106 4.169313 2.722665 12 C 4.169295 2.838941 2.445955 3.783747 3.275683 13 C 3.529603 2.581915 1.636009 2.562783 3.385194 14 H 2.871662 2.261103 3.542368 4.384371 2.544782 15 H 4.558541 3.211051 3.786543 5.169611 3.158674 16 H 5.169568 3.786331 3.211180 4.558841 4.050323 17 H 4.384768 3.542361 2.261084 2.872080 4.283594 18 C 2.905025 2.571359 2.993857 3.450963 3.524469 19 H 3.923255 3.568429 4.038006 4.545693 4.407622 20 H 2.460248 2.754982 3.334326 3.355518 3.740477 21 C 3.451546 2.994082 2.571290 2.904930 4.022226 22 H 4.546251 4.038127 3.568378 3.923308 5.013147 23 H 3.356575 3.334836 2.755004 2.460259 4.430475 6 7 8 9 10 6 H 0.000000 7 O 3.225060 0.000000 8 O 4.407435 2.225324 0.000000 9 O 2.916360 2.225301 4.425881 0.000000 10 C 3.385432 3.476620 3.178108 4.639811 0.000000 11 C 3.276171 4.542514 4.556201 5.168351 1.492829 12 C 2.722980 4.542626 5.168274 4.556486 2.387584 13 C 2.255796 3.476953 4.640135 3.178295 2.582171 14 H 4.283879 4.042879 3.068058 5.541804 1.115376 15 H 4.050940 5.476991 5.187731 6.200636 2.249830 16 H 3.159028 5.477180 6.200501 5.188247 3.433598 17 H 2.544581 4.043462 5.542268 3.068614 3.697394 18 C 4.022141 3.342668 3.468729 4.331897 1.531502 19 H 5.013231 4.411530 4.300415 5.359325 2.195133 20 H 4.430044 2.823999 2.760105 4.209658 2.163309 21 C 3.524382 3.343033 4.332661 3.468428 2.505293 22 H 4.407550 4.411998 5.360086 4.300345 3.284597 23 H 3.740344 2.824807 4.210988 2.759646 3.252527 11 12 13 14 15 11 C 0.000000 12 C 1.344634 0.000000 13 C 2.387617 1.492844 0.000000 14 H 2.189279 3.356176 3.697394 0.000000 15 H 1.094450 2.168257 3.433634 2.486263 0.000000 16 H 2.168249 1.094450 2.249841 4.326723 2.605542 17 H 3.356184 2.189267 1.115377 4.812484 4.326730 18 C 2.506520 2.886102 2.505248 2.191715 3.399966 19 H 2.878594 3.375732 3.284698 2.524878 3.554608 20 H 3.454146 3.873284 3.252331 2.517002 4.307908 21 C 2.886079 2.506485 1.531496 3.482794 3.940295 22 H 3.375503 2.878431 2.195136 4.183505 4.319460 23 H 3.873365 3.454149 2.163314 4.162806 4.950757 16 17 18 19 20 16 H 0.000000 17 H 2.486235 0.000000 18 C 3.940330 3.482765 0.000000 19 H 4.319739 4.183632 1.118802 0.000000 20 H 4.950686 4.162622 1.123591 1.802439 0.000000 21 C 3.399915 2.191715 1.522320 2.184375 2.177114 22 H 3.554430 2.524952 2.184381 2.312122 2.920729 23 H 4.307863 2.516952 2.177123 2.920605 2.284271 21 22 23 21 C 0.000000 22 H 1.118802 0.000000 23 H 1.123590 1.802437 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687896 0.9200120 0.6905227 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5179480476 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.145919623863 A.U. after 12 cycles Convg = 0.4247D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=2.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.86D-06 Max=4.72D-05 LinEq1: Iter= 7 NonCon= 44 RMS=9.10D-07 Max=6.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-07 Max=6.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=7.63D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007186006 -0.000195395 0.007195521 2 6 0.023062192 -0.004882209 0.029016454 3 6 0.023059111 0.004875767 0.029000885 4 6 0.007192779 0.000197853 0.007194327 5 1 -0.000050301 0.001695773 0.001083281 6 1 -0.000051104 -0.001697294 0.001082698 7 8 0.000375360 0.000003229 -0.011314864 8 8 -0.002421563 0.001913368 -0.003418227 9 8 -0.002417118 -0.001910686 -0.003418746 10 6 -0.028547441 0.008881679 -0.021404760 11 6 -0.000362833 0.000508124 0.000171828 12 6 -0.000370316 -0.000501324 0.000171684 13 6 -0.028555668 -0.008880486 -0.021390385 14 1 -0.001169920 0.000569188 -0.001020572 15 1 0.001536848 -0.000695531 0.003371115 16 1 0.001536135 0.000698019 0.003370676 17 1 -0.001171385 -0.000569224 -0.001019892 18 6 -0.001456795 0.000058614 -0.007694305 19 1 0.001335672 -0.000301303 -0.002694007 20 1 0.000706395 -0.000174430 0.001052207 21 6 -0.001458099 -0.000066581 -0.007692753 22 1 0.001335340 0.000298767 -0.002694311 23 1 0.000706704 0.000174083 0.001052148 ------------------------------------------------------------------- Cartesian Forces: Max 0.029016454 RMS 0.009373564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.71430 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333230 -1.140515 -0.211491 2 6 0 -0.032138 -0.774751 -0.894625 3 6 0 -0.031990 0.774584 -0.894815 4 6 0 -1.332971 1.140652 -0.211576 5 1 0 0.034225 -1.223699 -1.913347 6 1 0 0.034190 1.223265 -1.913671 7 8 0 -2.006745 0.000154 0.246202 8 8 0 -1.829388 -2.212085 0.097829 9 8 0 -1.828942 2.212323 0.097688 10 6 0 1.197969 -1.287091 -0.006575 11 6 0 2.389233 -0.672589 -0.673274 12 6 0 2.389465 0.671552 -0.673683 13 6 0 1.198462 1.286918 -0.007281 14 1 0 1.224552 -2.403332 -0.010935 15 1 0 3.120226 -1.308130 -1.181905 16 1 0 3.120692 1.306517 -1.182697 17 1 0 1.225529 2.403145 -0.012298 18 6 0 1.026840 -0.760772 1.424551 19 1 0 1.833295 -1.157406 2.090470 20 1 0 0.049854 -1.142690 1.826219 21 6 0 1.027286 0.761499 1.424162 22 1 0 1.834100 1.158010 2.089718 23 1 0 0.050603 1.144209 1.825811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514363 0.000000 3 C 2.414075 1.549335 0.000000 4 C 2.281167 2.414019 1.514388 0.000000 5 H 2.184757 1.115237 2.243864 3.217981 0.000000 6 H 3.217874 2.243864 1.115241 2.184738 2.446964 7 O 1.401511 2.408534 2.408592 1.401523 3.213569 8 O 1.220702 2.506193 3.624386 3.403381 2.914582 9 O 3.403359 3.624335 2.506231 1.220702 4.395669 10 C 2.543706 1.601340 2.559741 3.513064 2.234748 11 C 3.780070 2.433613 2.829437 4.166030 2.718008 12 C 4.166013 2.829270 2.433713 3.780228 3.267399 13 C 3.513345 2.559733 1.601317 2.543872 3.360317 14 H 2.859576 2.238851 3.529772 4.375043 2.535268 15 H 4.561038 3.210051 3.789009 5.173880 3.172624 16 H 5.173841 3.788799 3.210177 4.561327 4.057354 17 H 4.375437 3.529766 2.238839 2.859987 4.264644 18 C 2.896682 2.549550 2.976222 3.443985 3.512997 19 H 3.914867 3.540771 4.015445 4.539353 4.389943 20 H 2.462760 2.746833 3.329664 3.358342 3.740476 21 C 3.444569 2.976443 2.549488 2.896586 4.008260 22 H 4.539908 4.015559 3.540727 3.914920 4.993658 23 H 3.359398 3.330169 2.746862 2.462770 4.425897 6 7 8 9 10 6 H 0.000000 7 O 3.213482 0.000000 8 O 4.395531 2.224292 0.000000 9 O 2.914629 2.224267 4.424409 0.000000 10 C 3.360549 3.462815 3.167240 4.628063 0.000000 11 C 3.267885 4.541216 4.556469 5.168182 1.497067 12 C 2.718322 4.541324 5.168105 4.556748 2.387672 13 C 2.234704 3.463144 4.628385 3.167423 2.574009 14 H 4.264924 4.035363 3.061856 5.535333 1.116566 15 H 4.057963 5.480596 5.191680 6.206869 2.253202 16 H 3.172971 5.480780 6.206739 5.192182 3.436122 17 H 2.535078 4.035936 5.535792 3.062402 3.690343 18 C 4.008177 3.342178 3.467642 4.330745 1.534411 19 H 4.993748 4.414429 4.300955 5.360805 2.195007 20 H 4.425468 2.834104 2.768120 4.215899 2.167522 21 C 3.512918 3.342541 4.331507 3.467342 2.504568 22 H 4.389881 4.414893 5.361559 4.300888 3.282930 23 H 3.740354 2.834909 4.217226 2.767664 3.253507 11 12 13 14 15 11 C 0.000000 12 C 1.344141 0.000000 13 C 2.387708 1.497082 0.000000 14 H 2.188754 3.354276 3.690344 0.000000 15 H 1.094061 2.170586 3.436160 2.482784 0.000000 16 H 2.170577 1.094061 2.253211 4.327973 2.614647 17 H 3.354286 2.188742 1.116567 4.806477 4.327981 18 C 2.502950 2.882860 2.504522 2.190368 3.387547 19 H 2.860489 3.360797 3.283030 2.517698 3.519567 20 H 3.455597 3.874889 3.253308 2.518784 4.301554 21 C 2.882837 2.502914 1.534403 3.480600 3.931330 22 H 3.360564 2.860325 2.195008 4.179409 4.294123 23 H 3.874968 3.455597 2.167527 4.163754 4.948021 16 17 18 19 20 16 H 0.000000 17 H 2.482755 0.000000 18 C 3.931367 3.480572 0.000000 19 H 4.294407 4.179538 1.118542 0.000000 20 H 4.947953 4.163569 1.123255 1.802972 0.000000 21 C 3.387493 2.190369 1.522272 2.185364 2.177834 22 H 3.519386 2.517775 2.185370 2.315417 2.923387 23 H 4.301502 2.518734 2.177844 2.923263 2.286899 21 22 23 21 C 0.000000 22 H 1.118542 0.000000 23 H 1.123254 1.802970 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739377 0.9235528 0.6916007 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0543350394 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.151424304677 A.U. after 12 cycles Convg = 0.4271D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.38D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=3.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.98D-04 Max=5.37D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.18D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.51D-06 Max=4.48D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.81D-07 Max=6.21D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.03D-07 Max=6.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.38D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006377231 -0.000267463 0.007161568 2 6 0.014894048 -0.002498904 0.021979380 3 6 0.014890407 0.002492252 0.021967243 4 6 0.006383181 0.000269788 0.007159865 5 1 -0.000091863 0.001423855 0.000897361 6 1 -0.000092541 -0.001425364 0.000896819 7 8 -0.000253319 0.000003263 -0.010726956 8 8 -0.002428768 0.001586550 -0.003338512 9 8 -0.002423677 -0.001583692 -0.003338932 10 6 -0.019618794 0.005369122 -0.015512704 11 6 -0.000347813 0.000250830 0.000795257 12 6 -0.000354477 -0.000243225 0.000794925 13 6 -0.019625671 -0.005368472 -0.015502334 14 1 -0.000996849 0.000345999 -0.000926225 15 1 0.001307301 -0.000541339 0.003089459 16 1 0.001306573 0.000543756 0.003089044 17 1 -0.000998260 -0.000346043 -0.000925674 18 6 -0.000890745 -0.000014513 -0.007258288 19 1 0.001215817 -0.000168666 -0.002410455 20 1 0.000712295 -0.000201099 0.000888262 21 6 -0.000892059 0.000006434 -0.007256700 22 1 0.001215426 0.000166323 -0.002410603 23 1 0.000712556 0.000200608 0.000888200 ------------------------------------------------------------------- Cartesian Forces: Max 0.021979380 RMS 0.006839010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 3.97938 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328661 -1.140768 -0.205846 2 6 0 -0.023439 -0.775917 -0.880064 3 6 0 -0.023294 0.775744 -0.880262 4 6 0 -1.328399 1.140906 -0.205933 5 1 0 0.032749 -1.212129 -1.906578 6 1 0 0.032709 1.211682 -1.906907 7 8 0 -2.007259 0.000156 0.240059 8 8 0 -1.830895 -2.211312 0.095893 9 8 0 -1.830445 2.211552 0.095752 10 6 0 1.185885 -1.284242 -0.016626 11 6 0 2.389022 -0.672417 -0.672266 12 6 0 2.389248 0.671386 -0.672676 13 6 0 1.186372 1.284069 -0.017326 14 1 0 1.216329 -2.401364 -0.019080 15 1 0 3.132576 -1.313005 -1.155056 16 1 0 3.133035 1.311413 -1.155852 17 1 0 1.217292 2.401176 -0.020438 18 6 0 1.026513 -0.760817 1.419010 19 1 0 1.844532 -1.158314 2.070011 20 1 0 0.056330 -1.144792 1.833767 21 6 0 1.026957 0.761538 1.418622 22 1 0 1.845334 1.158898 2.069258 23 1 0 0.057081 1.146305 1.833359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513702 0.000000 3 C 2.414920 1.551661 0.000000 4 C 2.281673 2.414867 1.513724 0.000000 5 H 2.179683 1.116767 2.237880 3.206507 0.000000 6 H 3.206393 2.237880 1.116770 2.179664 2.423811 7 O 1.400369 2.406764 2.406819 1.400382 3.199894 8 O 1.220389 2.505943 3.625301 3.403082 2.912288 9 O 3.403057 3.625253 2.505982 1.220389 4.382056 10 C 2.525734 1.570472 2.539985 3.498399 2.215139 11 C 3.775986 2.423604 2.821294 4.162309 2.714191 12 C 4.162293 2.821127 2.423704 3.776135 3.259330 13 C 3.498681 2.539980 1.570460 2.525894 3.336334 14 H 2.846219 2.218197 3.517430 4.365573 2.525428 15 H 4.564351 3.213178 3.794457 5.179074 3.191221 16 H 5.179038 3.794250 3.213301 4.564626 4.067386 17 H 4.365961 3.517426 2.218193 2.846617 4.244601 18 C 2.886410 2.527522 2.958001 3.435491 3.500111 19 H 3.904996 3.512618 3.991675 4.531426 4.370207 20 H 2.465408 2.739947 3.325771 3.361884 3.741025 21 C 3.436074 2.958219 2.527469 2.886312 3.992589 22 H 4.531976 3.991782 3.512584 3.905047 4.971368 23 H 3.362937 3.326272 2.739985 2.465420 4.421530 6 7 8 9 10 6 H 0.000000 7 O 3.199801 0.000000 8 O 4.381907 2.223169 0.000000 9 O 2.912340 2.223142 4.422864 0.000000 10 C 3.336557 3.451338 3.158018 4.618598 0.000000 11 C 3.259812 4.540042 4.556968 5.168272 1.500578 12 C 2.714502 4.540145 5.168196 4.557237 2.388089 13 C 2.215106 3.451661 4.618918 3.158196 2.568311 14 H 4.244873 4.028148 3.055309 5.529468 1.117539 15 H 4.067985 5.485312 5.196910 6.214387 2.255317 16 H 3.191559 5.485489 6.214262 5.197393 3.438991 17 H 2.525251 4.028708 5.529920 3.055840 3.685554 18 C 3.992508 3.342571 3.466893 4.329919 1.536367 19 H 4.971464 4.418945 4.302872 5.362756 2.191741 20 H 4.421104 2.847668 2.778361 4.224413 2.172393 21 C 3.500043 3.342930 4.330677 3.466594 2.504079 22 H 4.370158 4.419403 5.363501 4.302808 3.279439 23 H 3.740916 2.848467 4.225735 2.777910 3.256409 11 12 13 14 15 11 C 0.000000 12 C 1.343803 0.000000 13 C 2.388127 1.500592 0.000000 14 H 2.188862 3.353315 3.685555 0.000000 15 H 1.093760 2.173254 3.439030 2.479308 0.000000 16 H 2.173245 1.093761 2.255324 4.330211 2.624419 17 H 3.353327 2.188851 1.117539 4.802540 4.330220 18 C 2.497535 2.878090 2.504031 2.189869 3.371383 19 H 2.837719 3.341684 3.279540 2.510799 3.476211 20 H 3.456123 3.875986 3.256210 2.521430 4.292393 21 C 2.878066 2.497497 1.536359 3.479482 3.919334 22 H 3.341447 2.837554 2.191741 4.175197 4.261865 23 H 3.876062 3.456120 2.172397 4.166694 4.943429 16 17 18 19 20 16 H 0.000000 17 H 2.479278 0.000000 18 C 3.919373 3.479455 0.000000 19 H 4.262157 4.175330 1.118464 0.000000 20 H 4.943367 4.166509 1.122815 1.803790 0.000000 21 C 3.371327 2.189871 1.522355 2.185994 2.179118 22 H 3.476028 2.510881 2.186000 2.317212 2.926257 23 H 4.292334 2.521379 2.179128 2.926133 2.291098 21 22 23 21 C 0.000000 22 H 1.118464 0.000000 23 H 1.122814 1.803789 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794931 0.9270466 0.6924307 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6002460882 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.155230789177 A.U. after 12 cycles Convg = 0.4311D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=3.00D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.72D-04 Max=4.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.16D-04 Max=1.19D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=2.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.36D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=5.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.00D-07 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.03D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.12D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004704980 -0.000355078 0.006560057 2 6 0.006284863 -0.000333251 0.013448520 3 6 0.006282129 0.000327011 0.013441232 4 6 0.004709715 0.000357153 0.006557926 5 1 -0.000222724 0.001011923 0.000608078 6 1 -0.000223202 -0.001013296 0.000607681 7 8 -0.001344329 0.000003212 -0.009255762 8 8 -0.002436085 0.000985898 -0.002950713 9 8 -0.002430196 -0.000982796 -0.002951125 10 6 -0.009797127 0.001546224 -0.009000471 11 6 0.000052017 -0.000004392 0.001473419 12 6 0.000046491 0.000012615 0.001472911 13 6 -0.009803845 -0.001546858 -0.008995620 14 1 -0.000692326 0.000088466 -0.000746187 15 1 0.000994120 -0.000277438 0.002565806 16 1 0.000993386 0.000279668 0.002565493 17 1 -0.000693685 -0.000088579 -0.000745826 18 6 0.000118364 -0.000138133 -0.006097091 19 1 0.000986494 0.000009237 -0.001867154 20 1 0.000683910 -0.000200682 0.000635929 21 6 0.000116899 0.000130218 -0.006095830 22 1 0.000986070 -0.000011139 -0.001867186 23 1 0.000684082 0.000200015 0.000635911 ------------------------------------------------------------------- Cartesian Forces: Max 0.013448520 RMS 0.004097662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24373 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323822 -1.141273 -0.197517 2 6 0 -0.019087 -0.775691 -0.866776 3 6 0 -0.018946 0.775510 -0.866982 4 6 0 -1.323554 1.141414 -0.197607 5 1 0 0.027468 -1.200138 -1.900026 6 1 0 0.027422 1.199670 -1.900361 7 8 0 -2.009739 0.000160 0.231561 8 8 0 -1.833593 -2.210815 0.093183 9 8 0 -1.833136 2.211059 0.093042 10 6 0 1.177729 -1.284124 -0.025609 11 6 0 2.389568 -0.672372 -0.669479 12 6 0 2.389788 0.671353 -0.669889 13 6 0 1.178207 1.283949 -0.026305 14 1 0 1.208270 -2.401806 -0.029456 15 1 0 3.149298 -1.317059 -1.120369 16 1 0 3.149744 1.315500 -1.121171 17 1 0 1.209209 2.401615 -0.030810 18 6 0 1.027795 -0.761070 1.411584 19 1 0 1.859596 -1.157056 2.046214 20 1 0 0.066348 -1.148114 1.841985 21 6 0 1.028237 0.761779 1.411198 22 1 0 1.860391 1.157613 2.045460 23 1 0 0.067101 1.149615 1.841578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511255 0.000000 3 C 2.413492 1.551201 0.000000 4 C 2.282687 2.413444 1.511274 0.000000 5 H 2.174393 1.118001 2.229915 3.194738 0.000000 6 H 3.194613 2.229913 1.118004 2.174373 2.399808 7 O 1.399093 2.402287 2.402337 1.399106 3.183487 8 O 1.219956 2.504702 3.623948 3.403254 2.908247 9 O 3.403228 3.623907 2.504743 1.219956 4.366971 10 C 2.511517 1.548689 2.526269 3.488443 2.200817 11 C 3.772517 2.418930 2.817145 4.159297 2.715198 12 C 4.159285 2.816981 2.419027 3.772653 3.255191 13 C 3.488720 2.526267 1.548684 2.511666 3.317487 14 H 2.833492 2.202671 3.507541 4.358075 2.517405 15 H 4.570706 3.224291 3.805367 5.186712 3.219838 16 H 5.186682 3.805167 3.224406 4.570959 4.084564 17 H 4.358452 3.507539 2.202673 2.833870 4.226477 18 C 2.874694 2.507410 2.940852 3.426045 3.487147 19 H 3.894705 3.487177 3.968682 4.522183 4.351018 20 H 2.468236 2.735578 3.323568 3.366557 3.742574 21 C 3.426625 2.941067 2.507366 2.874595 3.976790 22 H 4.522725 3.968781 3.487151 3.894755 4.948278 23 H 3.367602 3.324066 2.735627 2.468251 4.418428 6 7 8 9 10 6 H 0.000000 7 O 3.183385 0.000000 8 O 4.366807 2.222293 0.000000 9 O 2.908306 2.222263 4.421874 0.000000 10 C 3.317701 3.446081 3.152924 4.614726 0.000000 11 C 3.255663 4.540713 4.558898 5.169801 1.502453 12 C 2.715502 4.540810 5.169731 4.559150 2.389158 13 C 2.200794 3.446391 4.615040 3.153088 2.568074 14 H 4.226738 4.024071 3.050319 5.526634 1.118106 15 H 4.085146 5.493491 5.205834 6.224519 2.255364 16 H 3.220163 5.493658 6.224404 5.206288 3.441969 17 H 2.517243 4.024607 5.527073 3.050823 3.685878 18 C 3.976711 3.346422 3.468067 4.330939 1.536746 19 H 4.948380 4.427626 4.308641 5.366130 2.184842 20 H 4.418004 2.867427 2.792386 4.236849 2.177515 21 C 3.487091 3.346776 4.331692 3.467767 2.504493 22 H 4.350982 4.428074 5.366862 4.308577 3.273749 23 H 3.742484 2.868217 4.238162 2.791943 3.262356 11 12 13 14 15 11 C 0.000000 12 C 1.343725 0.000000 13 C 2.389197 1.502466 0.000000 14 H 2.189986 3.354169 3.685879 0.000000 15 H 1.093670 2.175677 3.442008 2.476764 0.000000 16 H 2.175667 1.093670 2.255368 4.333536 2.632560 17 H 3.354183 2.189976 1.118105 4.803422 4.333546 18 C 2.488598 2.870434 2.504446 2.191161 3.349729 19 H 2.809053 3.316836 3.273855 2.506399 3.422890 20 H 3.454147 3.875351 3.262157 2.525474 4.278862 21 C 2.870406 2.488559 1.536739 3.480829 3.902474 22 H 3.316589 2.808884 2.184844 4.171331 4.219924 23 H 3.875422 3.454139 2.177519 4.173204 4.935337 16 17 18 19 20 16 H 0.000000 17 H 2.476733 0.000000 18 C 3.902520 3.480803 0.000000 19 H 4.220230 4.171471 1.118683 0.000000 20 H 4.935283 4.173017 1.122242 1.804862 0.000000 21 C 3.349671 2.191164 1.522849 2.185482 2.181399 22 H 3.422705 2.506487 2.185488 2.314669 2.928544 23 H 4.278795 2.525421 2.181409 2.928420 2.297729 21 22 23 21 C 0.000000 22 H 1.118683 0.000000 23 H 1.122241 1.804861 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850926 0.9296664 0.6923948 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0490108647 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157415248473 A.U. after 12 cycles Convg = 0.4376D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.94D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.45D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=2.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=5.47D-07 Max=6.90D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.25D-08 Max=6.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=8.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.24D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002000629 -0.000384904 0.004904640 2 6 0.000436385 0.000511400 0.005563433 3 6 0.000435030 -0.000517012 0.005560097 4 6 0.002003663 0.000386489 0.004902262 5 1 -0.000363383 0.000477480 0.000300100 6 1 -0.000363580 -0.000478511 0.000299899 7 8 -0.002881378 0.000002866 -0.006496187 8 8 -0.002399249 0.000159376 -0.002066003 9 8 -0.002392453 -0.000155923 -0.002066602 10 6 -0.002215476 -0.001007100 -0.003925820 11 6 0.000969351 -0.000201932 0.001986962 12 6 0.000965166 0.000210153 0.001986360 13 6 -0.002222268 0.001005144 -0.003925275 14 1 -0.000282055 -0.000084895 -0.000476543 15 1 0.000565800 0.000079368 0.001727811 16 1 0.000565091 -0.000077467 0.001727690 17 1 -0.000283354 0.000084692 -0.000476347 18 6 0.001517938 -0.000250344 -0.004000876 19 1 0.000628051 0.000152047 -0.001061029 20 1 0.000586185 -0.000136760 0.000298428 21 6 0.001516035 0.000243102 -0.004000418 22 1 0.000627663 -0.000153209 -0.001061081 23 1 0.000586207 0.000135940 0.000298500 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496187 RMS 0.002054213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 4.50549 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321883 -1.141949 -0.187769 2 6 0 -0.019951 -0.774936 -0.857626 3 6 0 -0.019813 0.774740 -0.857839 4 6 0 -1.321608 1.142093 -0.187866 5 1 0 0.016043 -1.192419 -1.894888 6 1 0 0.015995 1.191924 -1.895231 7 8 0 -2.017152 0.000165 0.221608 8 8 0 -1.838550 -2.211262 0.090216 9 8 0 -1.838078 2.211513 0.090072 10 6 0 1.175817 -1.287022 -0.033000 11 6 0 2.393053 -0.672435 -0.663706 12 6 0 2.393263 0.671439 -0.664117 13 6 0 1.176277 1.286841 -0.033696 14 1 0 1.204521 -2.404825 -0.040596 15 1 0 3.169616 -1.317561 -1.084159 16 1 0 3.170041 1.316049 -1.084965 17 1 0 1.205420 2.404628 -0.041944 18 6 0 1.033615 -0.761614 1.403592 19 1 0 1.877189 -1.153475 2.025618 20 1 0 0.080389 -1.151469 1.847956 21 6 0 1.034050 0.762305 1.403207 22 1 0 1.877974 1.154006 2.024860 23 1 0 0.081139 1.152944 1.847553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509447 0.000000 3 C 2.412069 1.549677 0.000000 4 C 2.284042 2.412030 1.509465 0.000000 5 H 2.169527 1.118704 2.224066 3.186405 0.000000 6 H 3.186268 2.224062 1.118707 2.169507 2.384343 7 O 1.398361 2.398820 2.398861 1.398374 3.167916 8 O 1.219693 2.503745 3.622544 3.404343 2.901412 9 O 3.404316 3.622513 2.503786 1.219693 4.354835 10 C 2.506691 1.540163 2.522053 3.487365 2.195598 11 C 3.774613 2.422953 2.820271 4.161448 2.726971 12 C 4.161441 2.820115 2.423042 3.774731 3.261892 13 C 3.487630 2.522053 1.540159 2.506821 3.310122 14 H 2.828291 2.196226 3.503786 4.357022 2.514121 15 H 4.583439 3.243316 3.821178 5.198493 3.258521 16 H 5.198470 3.820988 3.243419 4.583662 4.110485 17 H 4.357376 3.503784 2.196227 2.828632 4.217436 18 C 2.868006 2.494652 2.929875 3.421099 3.478652 19 H 3.890151 3.472107 3.953600 4.516797 4.340017 20 H 2.471969 2.733499 3.322897 3.372031 3.743621 21 C 3.421667 2.930084 2.494616 2.867905 3.966700 22 H 4.517324 3.953690 3.472087 3.890196 4.933246 23 H 3.373060 3.323392 2.733564 2.471993 4.417106 6 7 8 9 10 6 H 0.000000 7 O 3.167804 0.000000 8 O 4.354654 2.222515 0.000000 9 O 2.901479 2.222483 4.422776 0.000000 10 C 3.310326 3.452061 3.155283 4.619357 0.000000 11 C 3.262345 4.548195 4.565397 5.175695 1.502388 12 C 2.727260 4.548282 5.175638 4.565619 2.390827 13 C 2.195581 3.452347 4.619661 3.155420 2.573864 14 H 4.217685 4.028883 3.052025 5.530376 1.118197 15 H 4.111043 5.508538 5.221071 6.237803 2.254130 16 H 3.258825 5.508688 6.237704 5.221477 3.443768 17 H 2.513972 4.029376 5.530792 3.052475 3.691779 18 C 3.966622 3.359251 3.475021 4.337216 1.536253 19 H 4.933355 4.444235 4.321043 5.373332 2.178914 20 H 4.416682 2.893258 2.809829 4.252096 2.180902 21 C 3.478606 3.359593 4.337958 3.474716 2.506497 22 H 4.339990 4.444667 5.374051 4.320968 3.269011 23 H 3.743553 2.894031 4.253389 2.809395 3.269286 11 12 13 14 15 11 C 0.000000 12 C 1.343875 0.000000 13 C 2.390862 1.502400 0.000000 14 H 2.191358 3.356380 3.691781 0.000000 15 H 1.093626 2.176070 3.443804 2.476443 0.000000 16 H 2.176060 1.093626 2.254133 4.335767 2.633610 17 H 3.356394 2.191349 1.118197 4.809453 4.335777 18 C 2.475832 2.859669 2.506455 2.194318 3.325731 19 H 2.780283 3.291097 3.269128 2.507509 3.371647 20 H 3.447656 3.870774 3.269089 2.530060 4.262418 21 C 2.859632 2.475791 1.536248 3.484872 3.882456 22 H 3.290833 2.780106 2.178916 4.169523 4.176479 23 H 3.870837 3.447644 2.180906 4.181484 4.923111 16 17 18 19 20 16 H 0.000000 17 H 2.476415 0.000000 18 C 3.882514 3.484849 0.000000 19 H 4.176810 4.169674 1.118968 0.000000 20 H 4.923070 4.181296 1.121644 1.805563 0.000000 21 C 3.325671 2.194323 1.523918 2.183687 2.183987 22 H 3.371454 2.507601 2.183692 2.307481 2.928791 23 H 4.262344 2.530003 2.183997 2.928664 2.304412 21 22 23 21 C 0.000000 22 H 1.118968 0.000000 23 H 1.121643 1.805562 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893531 0.9291616 0.6903820 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1352323294 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158545185348 A.U. after 12 cycles Convg = 0.3942D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.55D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.45D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.02D-07 Max=8.64D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.91D-08 Max=6.19D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304029 -0.000213363 0.002401719 2 6 -0.000644556 0.000137354 0.001864145 3 6 -0.000645432 -0.000142150 0.001861824 4 6 -0.000302630 0.000214035 0.002399197 5 1 -0.000291919 0.000117043 0.000140326 6 1 -0.000291895 -0.000117737 0.000140150 7 8 -0.003503391 0.000001977 -0.003567237 8 8 -0.002135685 -0.000167110 -0.000966382 9 8 -0.002128406 0.000170659 -0.000967402 10 6 0.000221666 -0.000852646 -0.001789363 11 6 0.001674107 -0.000192162 0.001681922 12 6 0.001671070 0.000199228 0.001681606 13 6 0.000215906 0.000850787 -0.001789125 14 1 -0.000018684 -0.000059447 -0.000237513 15 1 0.000215553 0.000207665 0.000866730 16 1 0.000215018 -0.000206200 0.000866720 17 1 -0.000019786 0.000059263 -0.000237301 18 6 0.002298165 -0.000192112 -0.001827563 19 1 0.000338143 0.000094608 -0.000416977 20 1 0.000401698 -0.000032636 0.000069554 21 6 0.002295737 0.000186239 -0.001827604 22 1 0.000337812 -0.000095128 -0.000417082 23 1 0.000401542 0.000031834 0.000069657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567237 RMS 0.001174475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25993 NET REACTION COORDINATE UP TO THIS POINT = 4.76541 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324884 -1.142275 -0.181173 2 6 0 -0.022487 -0.774639 -0.851071 3 6 0 -0.022352 0.774423 -0.851294 4 6 0 -1.324605 1.142421 -0.181283 5 1 0 0.004621 -1.189396 -1.890154 6 1 0 0.004578 1.188867 -1.890509 7 8 0 -2.029075 0.000171 0.211748 8 8 0 -1.845838 -2.211746 0.088129 9 8 0 -1.845339 2.212009 0.087981 10 6 0 1.177687 -1.289113 -0.038685 11 6 0 2.399903 -0.672466 -0.657363 12 6 0 2.400101 0.671502 -0.657774 13 6 0 1.178122 1.288925 -0.039377 14 1 0 1.205490 -2.406864 -0.049724 15 1 0 3.188066 -1.316538 -1.056805 16 1 0 3.188462 1.315085 -1.057611 17 1 0 1.206333 2.406659 -0.051059 18 6 0 1.044567 -0.762113 1.398063 19 1 0 1.895246 -1.151598 2.011984 20 1 0 0.096447 -1.152746 1.851561 21 6 0 1.044989 0.762779 1.397678 22 1 0 1.896012 1.152109 2.011222 23 1 0 0.097182 1.154180 1.851162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510019 0.000000 3 C 2.412340 1.549062 0.000000 4 C 2.284697 2.412312 1.510034 0.000000 5 H 2.165737 1.119129 2.221833 3.181895 0.000000 6 H 3.181748 2.221828 1.119132 2.165719 2.378263 7 O 1.398376 2.399232 2.399264 1.398387 3.157369 8 O 1.219707 2.504392 3.622820 3.405099 2.895341 9 O 3.405076 3.622799 2.504431 1.219707 4.347979 10 C 2.510921 1.537879 2.521628 3.492014 2.194075 11 C 3.784378 2.432270 2.828147 4.170424 2.743058 12 C 4.170425 2.828006 2.432348 3.784474 3.274145 13 C 3.492260 2.521628 1.537875 2.511025 3.308256 14 H 2.831829 2.194138 3.502955 4.360747 2.512269 15 H 4.600414 3.262458 3.836813 5.213178 3.293168 16 H 5.213162 3.836639 3.262546 4.600603 4.135505 17 H 4.361069 3.502952 2.194137 2.832120 4.214023 18 C 2.872770 2.489451 2.925554 3.425574 3.475115 19 H 3.896057 3.466537 3.947797 4.521105 4.336193 20 H 2.480383 2.731543 3.321674 3.379295 3.743020 21 C 3.426120 2.925753 2.489423 2.872668 3.962725 22 H 4.521611 3.947875 3.466521 3.896094 4.927549 23 H 3.380291 3.322157 2.731625 2.480413 4.415695 6 7 8 9 10 6 H 0.000000 7 O 3.157250 0.000000 8 O 4.347782 2.222933 0.000000 9 O 2.895416 2.222904 4.423754 0.000000 10 C 3.308447 3.465299 3.163706 4.627374 0.000000 11 C 3.274568 4.563294 4.577277 5.186311 1.502275 12 C 2.743325 4.563371 5.186278 4.577453 2.391982 13 C 2.194062 3.465555 4.627666 3.163799 2.578038 14 H 4.214256 4.040371 3.060666 5.537193 1.118151 15 H 4.136026 5.528247 5.239510 6.252707 2.253652 16 H 3.293444 5.528379 6.252634 5.239849 3.444311 17 H 2.512133 4.040807 5.537579 3.061033 3.695904 18 C 3.962652 3.381671 3.488811 4.348939 1.536129 19 H 4.927662 4.468526 4.338299 5.385872 2.176934 20 H 4.415278 2.921652 2.829071 4.266418 2.181903 21 C 3.475080 3.381993 4.349667 3.488491 2.508188 22 H 4.336171 4.468935 5.386580 4.338197 3.267671 23 H 3.742978 2.922394 4.267677 2.828639 3.272414 11 12 13 14 15 11 C 0.000000 12 C 1.343968 0.000000 13 C 2.392010 1.502284 0.000000 14 H 2.191799 3.357552 3.695905 0.000000 15 H 1.093427 2.175412 3.444339 2.476617 0.000000 16 H 2.175404 1.093427 2.253653 4.336003 2.631623 17 H 3.357562 2.191793 1.118151 4.813523 4.336010 18 C 2.463687 2.849420 2.508153 2.197087 3.305806 19 H 2.758561 3.272030 3.267798 2.510398 3.334075 20 H 3.439662 3.864125 3.272220 2.533313 4.247767 21 C 2.849371 2.463644 1.536125 3.488176 3.865336 22 H 3.271747 2.758375 2.176934 4.170205 4.144443 23 H 3.864177 3.439647 2.181909 4.186018 4.910630 16 17 18 19 20 16 H 0.000000 17 H 2.476594 0.000000 18 C 3.865408 3.488157 0.000000 19 H 4.144798 4.170365 1.119041 0.000000 20 H 4.910604 4.185830 1.121242 1.805939 0.000000 21 C 3.305747 2.197091 1.524893 2.182923 2.185172 22 H 3.333876 2.510489 2.182927 2.303707 2.928528 23 H 4.247690 2.533252 2.185181 2.928397 2.306926 21 22 23 21 C 0.000000 22 H 1.119041 0.000000 23 H 1.121241 1.805938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924533 0.9250171 0.6867988 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8758575049 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159170215379 A.U. after 12 cycles Convg = 0.2405D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.13D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=3.55D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=8.09D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.94D-08 Max=6.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000800089 -0.000028467 0.000716874 2 6 -0.000390209 0.000030333 0.000990952 3 6 -0.000390691 -0.000033830 0.000989129 4 6 -0.000799406 0.000028359 0.000714396 5 1 -0.000120551 0.000034355 0.000086214 6 1 -0.000120432 -0.000034849 0.000086001 7 8 -0.002567045 0.000001092 -0.002188131 8 8 -0.001686503 0.000064963 -0.000351830 9 8 -0.001679896 -0.000062069 -0.000353353 10 6 0.000464480 -0.000158906 -0.000678942 11 6 0.001256652 -0.000085602 0.000740538 12 6 0.001254561 0.000090934 0.000740855 13 6 0.000460149 0.000157876 -0.000678038 14 1 0.000030249 -0.000004877 -0.000097700 15 1 0.000085551 0.000097305 0.000350260 16 1 0.000085225 -0.000096311 0.000350299 17 1 0.000029441 0.000004791 -0.000097435 18 6 0.001980012 -0.000078083 -0.000542248 19 1 0.000217676 0.000018257 -0.000160248 20 1 0.000248258 0.000001911 0.000042357 21 6 0.001977297 0.000073861 -0.000542118 22 1 0.000217322 -0.000018468 -0.000160228 23 1 0.000247952 -0.000002576 0.000042394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567045 RMS 0.000728173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26189 NET REACTION COORDINATE UP TO THIS POINT = 5.02731 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330053 -1.142368 -0.178428 2 6 0 -0.024320 -0.774517 -0.843938 3 6 0 -0.024187 0.774276 -0.844175 4 6 0 -1.329771 1.142512 -0.178557 5 1 0 -0.001652 -1.187403 -1.884320 6 1 0 -0.001681 1.186832 -1.884694 7 8 0 -2.042240 0.000176 0.199870 8 8 0 -1.855067 -2.211018 0.086579 9 8 0 -1.854531 2.211295 0.086419 10 6 0 1.181088 -1.289496 -0.041116 11 6 0 2.406405 -0.672457 -0.654290 12 6 0 2.406589 0.671532 -0.654695 13 6 0 1.181493 1.289302 -0.041800 14 1 0 1.208483 -2.407213 -0.054580 15 1 0 3.200350 -1.316383 -1.041906 16 1 0 3.200716 1.314998 -1.042703 17 1 0 1.209258 2.407002 -0.055890 18 6 0 1.058821 -0.762383 1.396477 19 1 0 1.915047 -1.151330 2.003037 20 1 0 0.114500 -1.153025 1.857276 21 6 0 1.059219 0.763019 1.396094 22 1 0 1.915773 1.151827 2.002283 23 1 0 0.115198 1.154398 1.856878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511012 0.000000 3 C 2.412888 1.548793 0.000000 4 C 2.284880 2.412869 1.511024 0.000000 5 H 2.162578 1.119546 2.220495 3.178370 0.000000 6 H 3.178220 2.220490 1.119548 2.162565 2.374235 7 O 1.398473 2.400351 2.400374 1.398481 3.149316 8 O 1.219788 2.506199 3.623590 3.404761 2.892643 9 O 3.404744 3.623578 2.506230 1.219788 4.343746 10 C 2.519192 1.537119 2.521259 3.498281 2.192419 11 C 3.795837 2.440247 2.834938 4.180843 2.752614 12 C 4.180855 2.834817 2.440313 3.795907 3.281347 13 C 3.498507 2.521262 1.537115 2.519265 3.305871 14 H 2.838897 2.192848 3.502114 4.365621 2.510042 15 H 4.615239 3.275867 3.848064 5.226236 3.313475 16 H 5.226230 3.847913 3.275941 4.615388 4.150361 17 H 4.365906 3.502113 2.192846 2.839128 4.210607 18 C 2.886422 2.488534 2.924850 3.437255 3.474029 19 H 3.910185 3.465314 3.946543 4.533201 4.334350 20 H 2.496185 2.731135 3.321379 3.391168 3.743557 21 C 3.437766 2.925033 2.488513 2.886315 3.961150 22 H 4.533675 3.946611 3.465301 3.910205 4.924856 23 H 3.392101 3.321834 2.731227 2.496211 4.415229 6 7 8 9 10 6 H 0.000000 7 O 3.149196 0.000000 8 O 4.343540 2.221992 0.000000 9 O 2.892726 2.221971 4.422314 0.000000 10 C 3.306043 3.480111 3.175492 4.635385 0.000000 11 C 3.281727 4.579570 4.590883 5.198101 1.502704 12 C 2.752852 4.579637 5.198105 4.590998 2.392480 13 C 2.192410 3.480331 4.635669 3.175524 2.578798 14 H 4.210816 4.053081 3.073070 5.543695 1.118133 15 H 4.150829 5.546178 5.256529 6.266535 2.253824 16 H 3.313717 5.546289 6.266499 5.256785 3.444628 17 H 2.509923 4.053450 5.544050 3.073330 3.696635 18 C 3.961083 3.410270 3.507865 4.364245 1.536057 19 H 4.924967 4.498611 4.359990 5.402814 2.176315 20 H 4.414835 2.954386 2.852002 4.281550 2.181772 21 C 3.474002 3.410561 4.364950 3.507520 2.508633 22 H 4.334333 4.498984 5.403506 4.359839 3.267308 23 H 3.743537 2.955070 4.282747 2.851559 3.272784 11 12 13 14 15 11 C 0.000000 12 C 1.343989 0.000000 13 C 2.392499 1.502711 0.000000 14 H 2.191813 3.357716 3.696636 0.000000 15 H 1.093269 2.175269 3.444648 2.476339 0.000000 16 H 2.175264 1.093269 2.253825 4.335923 2.631382 17 H 3.357724 2.191809 1.118133 4.814215 4.335929 18 C 2.455548 2.842516 2.508605 2.198506 3.292230 19 H 2.744474 3.260058 3.267437 2.512024 3.309218 20 H 3.433910 3.859103 3.272602 2.534755 4.237265 21 C 2.842459 2.455506 1.536054 3.489570 3.853855 22 H 3.259772 2.744288 2.176314 4.171056 4.124232 23 H 3.859143 3.433894 2.181779 4.187363 4.901619 16 17 18 19 20 16 H 0.000000 17 H 2.476323 0.000000 18 C 3.853936 3.489556 0.000000 19 H 4.124591 4.171216 1.119071 0.000000 20 H 4.901606 4.187181 1.121017 1.806438 0.000000 21 C 3.292175 2.198510 1.525402 2.183015 2.185499 22 H 3.309025 2.512112 2.183018 2.303157 2.928814 23 H 4.237190 2.534692 2.185507 2.928686 2.307422 21 22 23 21 C 0.000000 22 H 1.119071 0.000000 23 H 1.121015 1.806438 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949709 0.9190690 0.6829521 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4876369122 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159530816197 A.U. after 11 cycles Convg = 0.8801D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=3.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=7.62D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.96D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521548 0.000009136 0.000142337 2 6 -0.000106299 0.000004412 0.000699567 3 6 -0.000106399 -0.000006654 0.000698335 4 6 -0.000520962 -0.000009478 0.000140299 5 1 -0.000025066 0.000015147 0.000055082 6 1 -0.000024931 -0.000015478 0.000054917 7 8 -0.001410048 0.000000595 -0.001636161 8 8 -0.001123805 0.000168696 -0.000207150 9 8 -0.001119178 -0.000166617 -0.000209065 10 6 0.000338239 -0.000001211 -0.000010750 11 6 0.000468518 -0.000023206 0.000033007 12 6 0.000467284 0.000026808 0.000033857 13 6 0.000335423 0.000000747 -0.000009628 14 1 0.000026382 0.000004094 -0.000014553 15 1 0.000018753 0.000026374 0.000071648 16 1 0.000018545 -0.000025816 0.000071787 17 1 0.000025861 -0.000004117 -0.000014297 18 6 0.001337913 -0.000027631 0.000059969 19 1 0.000131976 0.000006057 -0.000063550 20 1 0.000161455 0.000004322 0.000053725 21 6 0.001335225 0.000024761 0.000060299 22 1 0.000131620 -0.000006087 -0.000063375 23 1 0.000161043 -0.000004854 0.000053702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636161 RMS 0.000438697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26172 NET REACTION COORDINATE UP TO THIS POINT = 5.28902 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334815 -1.142548 -0.177829 2 6 0 -0.024660 -0.774599 -0.835396 3 6 0 -0.024527 0.774334 -0.835646 4 6 0 -1.334529 1.142691 -0.177982 5 1 0 -0.002662 -1.185548 -1.877042 6 1 0 -0.002669 1.184934 -1.877434 7 8 0 -2.054451 0.000183 0.185448 8 8 0 -1.864319 -2.209750 0.084367 9 8 0 -1.863745 2.210044 0.084183 10 6 0 1.184839 -1.289488 -0.039445 11 6 0 2.409192 -0.672445 -0.655940 12 6 0 2.409363 0.671560 -0.656331 13 6 0 1.185212 1.289290 -0.040112 14 1 0 1.212157 -2.407194 -0.053828 15 1 0 3.203478 -1.316515 -1.042373 16 1 0 3.203816 1.315197 -1.043142 17 1 0 1.212862 2.406980 -0.055100 18 6 0 1.074099 -0.762469 1.398873 19 1 0 1.935421 -1.151366 1.998269 20 1 0 0.133317 -1.153074 1.866573 21 6 0 1.074461 0.763070 1.398497 22 1 0 1.936077 1.151856 1.997542 23 1 0 0.133952 1.154363 1.866165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511386 0.000000 3 C 2.413299 1.548934 0.000000 4 C 2.285239 2.413287 1.511395 0.000000 5 H 2.159585 1.119996 2.219487 3.175118 0.000000 6 H 3.174972 2.219482 1.119997 2.159578 2.370483 7 O 1.398456 2.400513 2.400528 1.398461 3.141602 8 O 1.219853 2.507980 3.624364 3.404169 2.891692 9 O 3.404158 3.624356 2.508001 1.219853 4.340516 10 C 2.527726 1.536729 2.521084 3.504554 2.190371 11 C 3.803574 2.442596 2.836980 4.187913 2.751619 12 C 4.187938 2.836884 2.442650 3.803618 3.279765 13 C 3.504759 2.521092 1.536725 2.527765 3.303056 14 H 2.846361 2.192243 3.501821 4.370665 2.508449 15 H 4.623181 3.279846 3.851546 5.233391 3.315594 16 H 5.233398 3.851424 3.279907 4.623293 4.150979 17 H 4.370911 3.501823 2.192240 2.846529 4.207521 18 C 2.904017 2.489855 2.926059 3.452187 3.474196 19 H 3.928094 3.466053 3.947251 4.548773 4.333056 20 H 2.516963 2.732917 3.322921 3.406658 3.746225 21 C 3.452650 2.926221 2.489838 2.903900 3.960614 22 H 4.549205 3.947310 3.466042 3.928085 4.922862 23 H 3.407490 3.323325 2.733006 2.516965 4.416498 6 7 8 9 10 6 H 0.000000 7 O 3.141485 0.000000 8 O 4.340310 2.220399 0.000000 9 O 2.891781 2.220385 4.419794 0.000000 10 C 3.303202 3.493827 3.187409 4.642830 0.000000 11 C 3.280089 4.591783 4.601549 5.207160 1.503279 12 C 2.751826 4.591838 5.207201 4.601603 2.392847 13 C 2.190366 3.494008 4.643104 3.187378 2.578777 14 H 4.207699 4.064904 3.085901 5.549694 1.118133 15 H 4.151380 5.557613 5.267825 6.275547 2.254218 16 H 3.315804 5.557704 6.275550 5.267996 3.445005 17 H 2.508348 4.065202 5.550017 3.086048 3.696607 18 C 3.960556 3.441201 3.529427 4.381229 1.535830 19 H 4.922963 4.531166 4.384201 5.421850 2.175944 20 H 4.416148 2.990404 2.878086 4.298341 2.181104 21 C 3.474176 3.441450 4.381898 3.529052 2.508556 22 H 4.333044 4.531485 5.422513 4.383988 3.267084 23 H 3.746217 2.990996 4.299436 2.877623 3.272327 11 12 13 14 15 11 C 0.000000 12 C 1.344006 0.000000 13 C 2.392859 1.503283 0.000000 14 H 2.191982 3.357833 3.696607 0.000000 15 H 1.093182 2.175337 3.445017 2.476320 0.000000 16 H 2.175333 1.093182 2.254219 4.336087 2.631712 17 H 3.357837 2.191980 1.118132 4.814174 4.336090 18 C 2.452108 2.839583 2.508533 2.198755 3.286473 19 H 2.738366 3.254932 3.267202 2.512233 3.298598 20 H 3.431280 3.856776 3.272166 2.534690 4.232561 21 C 2.839528 2.452071 1.535828 3.489811 3.849055 22 H 3.254670 2.738198 2.175941 4.171213 4.115853 23 H 3.856807 3.431265 2.181111 4.187313 4.897634 16 17 18 19 20 16 H 0.000000 17 H 2.476311 0.000000 18 C 3.849134 3.489799 0.000000 19 H 4.116180 4.171359 1.119103 0.000000 20 H 4.897629 4.187150 1.120886 1.806910 0.000000 21 C 3.286426 2.198758 1.525539 2.183126 2.185510 22 H 3.298424 2.512313 2.183128 2.303222 2.929129 23 H 4.232493 2.534631 2.185516 2.929014 2.307437 21 22 23 21 C 0.000000 22 H 1.119103 0.000000 23 H 1.120885 1.806909 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962540 0.9132879 0.6797155 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0996267112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159743042068 A.U. after 12 cycles Convg = 0.2895D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=3.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=7.11D-06 LinEq1: Iter= 8 NonCon= 3 RMS=9.98D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.60D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294800 0.000018230 0.000022161 2 6 -0.000011094 0.000001911 0.000492132 3 6 -0.000011062 -0.000003014 0.000491430 4 6 -0.000294343 -0.000018370 0.000020696 5 1 0.000001960 0.000007676 0.000036599 6 1 0.000002074 -0.000007859 0.000036528 7 8 -0.000694394 0.000000357 -0.001112758 8 8 -0.000582428 0.000096289 -0.000204287 9 8 -0.000580258 -0.000094806 -0.000206434 10 6 0.000196824 0.000006031 0.000188389 11 6 0.000045862 0.000000362 -0.000179674 12 6 0.000045281 0.000001713 -0.000178715 13 6 0.000195221 -0.000006309 0.000189465 14 1 0.000016070 0.000001797 0.000013666 15 1 -0.000003238 -0.000000645 -0.000028317 16 1 -0.000003351 0.000000925 -0.000028152 17 1 0.000015786 -0.000001807 0.000013889 18 6 0.000804832 -0.000012343 0.000197022 19 1 0.000069728 0.000005280 -0.000027942 20 1 0.000104829 0.000004614 0.000047280 21 6 0.000802620 0.000010201 0.000197433 22 1 0.000069501 -0.000005230 -0.000027666 23 1 0.000104380 -0.000005006 0.000047255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112758 RMS 0.000263415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26276 NET REACTION COORDINATE UP TO THIS POINT = 5.55179 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339015 -1.142746 -0.177927 2 6 0 -0.024349 -0.774713 -0.826092 3 6 0 -0.024214 0.774432 -0.826353 4 6 0 -1.338728 1.142894 -0.178110 5 1 0 -0.001270 -1.183750 -1.868968 6 1 0 -0.001244 1.183106 -1.869374 7 8 0 -2.065588 0.000191 0.170653 8 8 0 -1.872125 -2.208984 0.080991 9 8 0 -1.871528 2.209297 0.080763 10 6 0 1.188261 -1.289510 -0.035435 11 6 0 2.409052 -0.672440 -0.660255 12 6 0 2.409213 0.671593 -0.660623 13 6 0 1.188605 1.289305 -0.036074 14 1 0 1.215600 -2.407220 -0.049848 15 1 0 3.200736 -1.316633 -1.051767 16 1 0 3.201052 1.315379 -1.052489 17 1 0 1.216243 2.407000 -0.051063 18 6 0 1.089155 -0.762471 1.403378 19 1 0 1.955360 -1.151406 1.995742 20 1 0 0.151931 -1.153058 1.877975 21 6 0 1.089471 0.763024 1.403013 22 1 0 1.955923 1.151886 1.995065 23 1 0 0.152480 1.154235 1.877552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511262 0.000000 3 C 2.413447 1.549145 0.000000 4 C 2.285640 2.413439 1.511268 0.000000 5 H 2.156585 1.120461 2.218569 3.171918 0.000000 6 H 3.171784 2.218564 1.120462 2.156584 2.366857 7 O 1.398471 2.400132 2.400141 1.398474 3.134195 8 O 1.219881 2.508826 3.624751 3.403929 2.890250 9 O 3.403922 3.624745 2.508839 1.219881 4.337291 10 C 2.535540 1.536417 2.521012 3.510358 2.188153 11 C 3.808127 2.441189 2.835809 4.192106 2.744463 12 C 4.192139 2.835737 2.441231 3.808149 3.273045 13 C 3.510536 2.521024 1.536414 2.535552 3.300198 14 H 2.853306 2.192055 3.501857 4.375425 2.507359 15 H 4.626356 3.278076 3.850151 5.236342 3.307313 16 H 5.236358 3.850059 3.278125 4.626434 4.143326 17 H 4.375630 3.501862 2.192051 2.853416 4.204831 18 C 2.922523 2.492103 2.928030 3.467872 3.474874 19 H 3.946875 3.467549 3.948644 4.565135 4.331909 20 H 2.539637 2.736092 3.325603 3.423586 3.750199 21 C 3.468267 2.928164 2.492087 2.922397 3.960494 22 H 4.565506 3.948695 3.467538 3.946834 4.921032 23 H 3.424277 3.325929 2.736161 2.539601 4.418849 6 7 8 9 10 6 H 0.000000 7 O 3.134089 0.000000 8 O 4.337096 2.219442 0.000000 9 O 2.890340 2.219435 4.418282 0.000000 10 C 3.300316 3.506184 3.197647 4.649458 0.000000 11 C 3.273308 4.600569 4.608567 5.213146 1.503831 12 C 2.744636 4.600613 5.213211 4.608572 2.393221 13 C 2.188152 3.506326 4.649710 3.197570 2.578816 14 H 4.204976 4.075591 3.096847 5.555146 1.118137 15 H 4.143652 5.564396 5.273837 6.280341 2.254711 16 H 3.307492 5.564467 6.280369 5.273939 3.445457 17 H 2.507279 4.075819 5.555427 3.096901 3.696649 18 C 3.960448 3.471839 3.551097 4.398450 1.535504 19 H 4.921115 4.563458 4.408445 5.441190 2.175591 20 H 4.418568 3.026932 2.905328 4.316224 2.180306 21 C 3.474859 3.472034 4.399049 3.550714 2.508344 22 H 4.331901 4.563708 5.441790 4.408181 3.266902 23 H 3.750189 3.027399 4.317164 2.904861 3.271735 11 12 13 14 15 11 C 0.000000 12 C 1.344033 0.000000 13 C 2.393228 1.503832 0.000000 14 H 2.192347 3.358101 3.696649 0.000000 15 H 1.093174 2.175441 3.445463 2.476689 0.000000 16 H 2.175439 1.093174 2.254711 4.336479 2.632012 17 H 3.358104 2.192345 1.118137 4.814220 4.336481 18 C 2.451288 2.838871 2.508326 2.198420 3.285362 19 H 2.736707 3.253549 3.266996 2.511723 3.296297 20 H 3.430481 3.856053 3.271607 2.533932 4.231472 21 C 2.838825 2.451258 1.535503 3.489579 3.848163 22 H 3.253339 2.736573 2.175589 4.170969 4.114162 23 H 3.856077 3.430469 2.180313 4.186772 4.896730 16 17 18 19 20 16 H 0.000000 17 H 2.476683 0.000000 18 C 3.848227 3.489570 0.000000 19 H 4.114424 4.171086 1.119141 0.000000 20 H 4.896727 4.186640 1.120799 1.807271 0.000000 21 C 3.285325 2.198423 1.525496 2.183148 2.185393 22 H 3.296159 2.511788 2.183150 2.303292 2.929311 23 H 4.231419 2.533884 2.185398 2.929220 2.307293 21 22 23 21 C 0.000000 22 H 1.119142 0.000000 23 H 1.120797 1.807270 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964331 0.9082917 0.6770748 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7448766406 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159864940242 A.U. after 12 cycles Convg = 0.3168D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.53D-06 Max=3.60D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=6.78D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.45D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164735 0.000027228 0.000007859 2 6 -0.000014404 0.000006170 0.000267965 3 6 -0.000014386 -0.000006401 0.000267727 4 6 -0.000164555 -0.000026967 0.000006895 5 1 0.000001828 0.000003523 0.000020305 6 1 0.000001909 -0.000003583 0.000020315 7 8 -0.000252659 0.000000188 -0.000568635 8 8 -0.000242282 0.000036250 -0.000144566 9 8 -0.000241976 -0.000035333 -0.000146829 10 6 0.000102309 0.000011263 0.000130880 11 6 -0.000034617 -0.000006807 -0.000117898 12 6 -0.000034815 0.000007783 -0.000117123 13 6 0.000101573 -0.000011527 0.000131815 14 1 0.000007697 0.000001972 0.000010858 15 1 -0.000018477 0.000004380 -0.000019548 16 1 -0.000018476 -0.000004195 -0.000019434 17 1 0.000007585 -0.000001989 0.000011049 18 6 0.000400987 -0.000010025 0.000120104 19 1 0.000025364 0.000005265 -0.000018644 20 1 0.000063799 0.000004501 0.000027328 21 6 0.000399589 0.000008263 0.000120539 22 1 0.000025348 -0.000005206 -0.000018327 23 1 0.000063395 -0.000004752 0.000027365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568635 RMS 0.000131813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26486 NET REACTION COORDINATE UP TO THIS POINT = 5.81664 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343095 -1.142908 -0.178005 2 6 0 -0.024029 -0.774787 -0.816481 3 6 0 -0.023883 0.774511 -0.816740 4 6 0 -1.342822 1.143086 -0.178256 5 1 0 0.000486 -1.181947 -1.860569 6 1 0 0.000602 1.181315 -1.860967 7 8 0 -2.075702 0.000213 0.157327 8 8 0 -1.879663 -2.208566 0.076193 9 8 0 -1.879100 2.208925 0.075798 10 6 0 1.191453 -1.289554 -0.030791 11 6 0 2.407922 -0.672429 -0.665185 12 6 0 2.408073 0.671638 -0.665488 13 6 0 1.191762 1.289327 -0.031337 14 1 0 1.218785 -2.407270 -0.045067 15 1 0 3.196204 -1.316722 -1.063297 16 1 0 3.196499 1.315574 -1.063891 17 1 0 1.219359 2.407030 -0.046098 18 6 0 1.104392 -0.762500 1.408441 19 1 0 1.975675 -1.151443 1.993411 20 1 0 0.171057 -1.153129 1.890407 21 6 0 1.104631 0.762913 1.408124 22 1 0 1.976078 1.151827 1.992869 23 1 0 0.171455 1.154039 1.889993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510993 0.000000 3 C 2.413462 1.549298 0.000000 4 C 2.285994 2.413458 1.510996 0.000000 5 H 2.153545 1.120937 2.217634 3.168664 0.000000 6 H 3.168579 2.217632 1.120937 2.153547 2.363262 7 O 1.398530 2.399643 2.399647 1.398530 3.127293 8 O 1.219898 2.509176 3.624914 3.403897 2.887898 9 O 3.403895 3.624912 2.509183 1.219898 4.333633 10 C 2.543051 1.536129 2.520937 3.515968 2.185879 11 C 3.811670 2.438802 2.833775 4.195387 2.735745 12 C 4.195411 2.833737 2.438825 3.811675 3.265038 13 C 3.516074 2.520945 1.536127 2.543047 3.297336 14 H 2.859985 2.191955 3.501918 4.380022 2.506335 15 H 4.628087 3.274830 3.847467 5.238006 3.296425 16 H 5.238019 3.847418 3.274858 4.628125 4.133619 17 H 4.380140 3.501922 2.191952 2.860033 4.202227 18 C 2.941379 2.494747 2.930330 3.483923 3.475769 19 H 3.966024 3.469320 3.950250 4.581858 4.330757 20 H 2.563413 2.740155 3.329030 3.441482 3.754963 21 C 3.484153 2.930403 2.494734 2.941286 3.960552 22 H 4.582074 3.950280 3.469310 3.965975 4.919191 23 H 3.441866 3.329202 2.740182 2.563359 4.421852 6 7 8 9 10 6 H 0.000000 7 O 3.127227 0.000000 8 O 4.333507 2.218946 0.000000 9 O 2.887961 2.218943 4.417492 0.000000 10 C 3.297403 3.517554 3.207457 4.656073 0.000000 11 C 3.265188 4.607804 4.614406 5.218219 1.504360 12 C 2.735847 4.607827 5.218270 4.614391 2.393591 13 C 2.185881 3.517631 4.656229 3.207387 2.578881 14 H 4.202309 4.085411 3.107179 5.560643 1.118141 15 H 4.133804 5.569312 5.278091 6.283823 2.255179 16 H 3.296531 5.569349 6.283850 5.278132 3.445896 17 H 2.506291 4.085532 5.560811 3.107177 3.696721 18 C 3.960529 3.501430 3.573594 4.416619 1.535172 19 H 4.919238 4.594689 4.433606 5.461557 2.175194 20 H 4.421707 3.062954 2.934411 4.335822 2.179638 21 C 3.475759 3.501531 4.416983 3.573331 2.508114 22 H 4.330753 4.594817 5.461925 4.433397 3.266677 23 H 3.754948 3.063194 4.336366 2.934086 3.271232 11 12 13 14 15 11 C 0.000000 12 C 1.344067 0.000000 13 C 2.393594 1.504360 0.000000 14 H 2.192777 3.358423 3.696721 0.000000 15 H 1.093159 2.175541 3.445899 2.477150 0.000000 16 H 2.175540 1.093158 2.255178 4.336926 2.632296 17 H 3.358424 2.192776 1.118141 4.814299 4.336927 18 C 2.450965 2.838576 2.508104 2.197962 3.285168 19 H 2.735768 3.252743 3.266723 2.511050 3.295523 20 H 3.430116 3.855725 3.271166 2.533113 4.231152 21 C 2.838553 2.450950 1.535171 3.489248 3.848049 22 H 3.252637 2.735701 2.175193 4.170593 4.113708 23 H 3.855737 3.430110 2.179641 4.186201 4.896498 16 17 18 19 20 16 H 0.000000 17 H 2.477148 0.000000 18 C 3.848081 3.489243 0.000000 19 H 4.113840 4.170652 1.119197 0.000000 20 H 4.896496 4.186134 1.120713 1.807556 0.000000 21 C 3.285149 2.197964 1.525412 2.183125 2.185263 22 H 3.295455 2.511084 2.183126 2.303270 2.929406 23 H 4.231125 2.533088 2.185266 2.929361 2.307168 21 22 23 21 C 0.000000 22 H 1.119196 0.000000 23 H 1.120712 1.807554 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962198 0.9035833 0.6746028 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4013828904 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159909073951 A.U. after 11 cycles Convg = 0.9834D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.50D-06 Max=3.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=6.49D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.30D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059251 0.000017353 0.000008290 2 6 -0.000023724 0.000006624 0.000036332 3 6 -0.000024015 -0.000006373 0.000036397 4 6 -0.000059348 -0.000016341 0.000007881 5 1 -0.000002024 -0.000000088 0.000003386 6 1 -0.000002009 0.000000091 0.000003456 7 8 0.000092401 -0.000000217 -0.000075055 8 8 -0.000000351 0.000025694 -0.000024694 9 8 -0.000000417 -0.000025906 -0.000026520 10 6 0.000025492 0.000014677 0.000020840 11 6 -0.000015992 -0.000010800 0.000002482 12 6 -0.000015997 0.000011099 0.000002901 13 6 0.000025485 -0.000014898 0.000021290 14 1 0.000000987 0.000002431 0.000001328 15 1 -0.000016348 0.000008117 0.000006485 16 1 -0.000016181 -0.000007892 0.000006470 17 1 0.000001021 -0.000002455 0.000001451 18 6 0.000034683 -0.000011785 -0.000002476 19 1 -0.000017312 0.000005944 -0.000015852 20 1 0.000027980 0.000005023 0.000001498 21 6 0.000034205 0.000010550 -0.000002169 22 1 -0.000016899 -0.000005764 -0.000015425 23 1 0.000027614 -0.000005085 0.000001704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092401 RMS 0.000023460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 6.08096 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000904 Calculation of FORWARD path complete. Begining calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361221 -1.139770 -0.230212 2 6 0 -0.240279 -0.698519 -1.104261 3 6 0 -0.240169 0.698368 -1.104356 4 6 0 -1.361007 1.139894 -0.230299 5 1 0 0.145898 -1.353275 -1.889156 6 1 0 0.145971 1.352940 -1.889421 7 8 0 -2.012928 0.000142 0.283084 8 8 0 -1.820934 -2.218874 0.105796 9 8 0 -1.820500 2.219106 0.105664 10 6 0 1.452056 -1.359509 0.150572 11 6 0 2.368619 -0.703814 -0.653148 12 6 0 2.368910 0.702758 -0.653583 13 6 0 1.452622 1.359332 0.149793 14 1 0 1.278079 -2.442387 0.041813 15 1 0 2.970138 -1.252771 -1.392195 16 1 0 2.970627 1.251011 -1.392987 17 1 0 1.279135 2.442224 0.040415 18 6 0 1.030337 -0.760591 1.446616 19 1 0 1.753891 -1.128849 2.227843 20 1 0 0.018757 -1.145818 1.748580 21 6 0 1.030783 0.761351 1.446221 22 1 0 1.754713 1.129585 2.227113 23 1 0 0.019500 1.147356 1.748176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.323712 1.396886 0.000000 4 C 2.279664 2.323704 1.488354 0.000000 5 H 2.251463 1.092656 2.230291 3.352381 0.000000 6 H 3.352344 2.230280 1.092656 2.251457 2.706215 7 O 1.409821 2.356934 2.356944 1.409822 3.348267 8 O 1.220124 2.504833 3.531796 3.406731 2.932153 9 O 3.406728 3.531791 2.504843 1.220124 4.539596 10 C 2.847421 2.208056 2.945051 3.782248 2.422102 11 C 3.778974 2.647618 2.995910 4.181886 2.624882 12 C 4.181869 2.995756 2.647737 3.779224 3.270427 13 C 3.782543 2.945049 2.208010 2.847653 3.636355 14 H 2.955793 2.580693 3.671937 4.457753 2.489305 15 H 4.485939 3.270608 3.767740 5.082682 2.869391 16 H 5.082597 3.767486 3.270770 4.486340 3.873963 17 H 4.458184 3.671943 2.580663 2.956298 4.406050 18 C 2.945348 2.850490 3.201594 3.484596 3.501554 19 H 3.968133 3.907021 4.291683 4.570803 4.425572 20 H 2.412466 2.899289 3.406950 3.323280 3.645864 21 C 3.485165 3.201840 2.850391 2.945279 4.047148 22 H 4.571375 4.291854 3.906941 3.968210 5.069176 23 H 3.324358 3.407512 2.899303 2.412512 4.415803 6 7 8 9 10 6 H 0.000000 7 O 3.348236 0.000000 8 O 4.539545 2.234351 0.000000 9 O 2.932169 2.234347 4.437980 0.000000 10 C 3.636594 3.724557 3.384224 4.849549 0.000000 11 C 3.270898 4.535421 4.519265 5.164104 1.384193 12 C 2.625166 4.535584 5.164047 4.519615 2.395878 13 C 2.421936 3.724943 4.849914 3.384448 2.718841 14 H 4.406342 4.105471 3.107721 5.597748 1.102144 15 H 3.874646 5.404378 5.111918 6.103091 2.167048 16 H 2.869760 5.404601 6.102910 5.112540 3.391674 17 H 2.488949 4.106133 5.598262 3.108340 3.807257 18 C 4.047006 3.345741 3.471906 4.336360 1.488717 19 H 5.069176 4.386985 4.297745 5.337482 2.111720 20 H 4.415317 2.754750 2.689730 4.171901 2.157229 21 C 3.501340 3.346118 4.337138 3.471593 2.520759 22 H 4.425358 4.387484 5.338297 4.297645 3.255643 23 H 3.645596 2.755605 4.173262 2.689255 3.299837 11 12 13 14 15 11 C 0.000000 12 C 1.406572 0.000000 13 C 2.395899 1.384228 0.000000 14 H 2.166769 3.400798 3.807255 0.000000 15 H 1.099713 2.175112 3.391705 2.516869 0.000000 16 H 2.175113 1.099711 2.167082 4.308662 2.503782 17 H 3.400817 2.166791 1.102142 4.884611 4.308694 18 C 2.490628 2.888598 2.520743 2.205286 3.473315 19 H 2.976349 3.469242 3.255779 2.594322 3.820901 20 H 3.389028 3.835471 3.299676 2.485967 4.311212 21 C 2.888575 2.490621 1.488709 3.506773 3.984268 22 H 3.469025 2.976210 2.111706 4.214463 4.500252 23 H 3.835563 3.389076 2.157220 4.169167 4.932424 16 17 18 19 20 16 H 0.000000 17 H 2.516898 0.000000 18 C 3.984296 3.506754 0.000000 19 H 4.500510 4.214593 1.126703 0.000000 20 H 4.932319 4.168984 1.123777 1.800186 0.000000 21 C 3.473308 2.205289 1.521942 2.169487 2.180117 22 H 3.820774 2.594387 2.169484 2.258434 2.901723 23 H 4.311241 2.485922 2.180136 2.901603 2.293175 21 22 23 21 C 0.000000 22 H 1.126705 0.000000 23 H 1.123775 1.800184 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2176141 0.8785303 0.6743474 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3343639870 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.512101616937E-01 A.U. after 16 cycles Convg = 0.7627D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.89D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=4.63D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=9.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.49D-07 Max=1.89D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.86D-08 Max=4.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.59D-09 Max=6.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757422 -0.000024728 0.000211101 2 6 -0.006240944 0.001932774 -0.006439706 3 6 -0.006242490 -0.001934838 -0.006443758 4 6 -0.000757029 0.000024247 0.000210880 5 1 0.000466318 0.000013399 0.000727731 6 1 0.000468304 -0.000011748 0.000726914 7 8 -0.000433137 0.000000942 0.001024216 8 8 0.000275941 -0.000109021 0.000038155 9 8 0.000275974 0.000108814 0.000036763 10 6 0.007817901 -0.002291602 0.004342496 11 6 -0.000907955 -0.002054056 0.000797736 12 6 -0.000930833 0.002074687 0.000816768 13 6 0.007847738 0.002273778 0.004317347 14 1 0.000189900 -0.000020449 0.000182641 15 1 -0.000435703 0.000155474 -0.000308486 16 1 -0.000436282 -0.000154619 -0.000307132 17 1 0.000189415 0.000019999 0.000181974 18 6 0.000025390 -0.000001059 -0.000041872 19 1 -0.000191542 0.000076840 0.000206297 20 1 -0.000029288 -0.000027374 -0.000224172 21 6 0.000028487 -0.000000276 -0.000039485 22 1 -0.000191838 -0.000076463 0.000207326 23 1 -0.000030906 0.000025280 -0.000223733 ------------------------------------------------------------------- Cartesian Forces: Max 0.007847738 RMS 0.002270527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 0.26532 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362829 -1.139720 -0.230075 2 6 0 -0.253493 -0.693258 -1.116992 3 6 0 -0.253389 0.693104 -1.117093 4 6 0 -1.362613 1.139844 -0.230166 5 1 0 0.159903 -1.358596 -1.878111 6 1 0 0.160000 1.358265 -1.878374 7 8 0 -2.013588 0.000143 0.284771 8 8 0 -1.820563 -2.219151 0.105942 9 8 0 -1.820128 2.219382 0.105807 10 6 0 1.468618 -1.363908 0.159284 11 6 0 2.366400 -0.708212 -0.651177 12 6 0 2.366683 0.707171 -0.651606 13 6 0 1.469204 1.363722 0.158497 14 1 0 1.283107 -2.444254 0.046518 15 1 0 2.960817 -1.250100 -1.401115 16 1 0 2.961297 1.248361 -1.401892 17 1 0 1.284158 2.444081 0.045112 18 6 0 1.030415 -0.760556 1.446621 19 1 0 1.749321 -1.127276 2.233462 20 1 0 0.017658 -1.146310 1.743209 21 6 0 1.030864 0.761312 1.446227 22 1 0 1.750133 1.128018 2.232744 23 1 0 0.018391 1.147823 1.742795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488817 0.000000 3 C 2.318815 1.386363 0.000000 4 C 2.279564 2.318808 1.488823 0.000000 5 H 2.254471 1.092187 2.226978 3.357973 0.000000 6 H 3.357950 2.226977 1.092189 2.254473 2.716861 7 O 1.409909 2.354502 2.354511 1.409910 3.353848 8 O 1.219672 2.505918 3.526057 3.406689 2.932450 9 O 3.406685 3.526054 2.505929 1.219672 4.545149 10 C 2.866871 2.245956 2.970816 3.799515 2.421516 11 C 3.777655 2.661024 3.007334 4.183073 2.607105 12 C 4.183056 3.007177 2.661138 3.777892 3.262145 13 C 3.799818 2.970812 2.245926 2.867118 3.643221 14 H 2.962987 2.604012 3.682095 4.463423 2.478798 15 H 4.480785 3.274536 3.766673 5.076908 2.843310 16 H 5.076825 3.766421 3.274694 4.481173 3.856270 17 H 4.463843 3.682086 2.603976 2.963479 4.407164 18 C 2.946641 2.867937 3.214640 3.485645 3.488451 19 H 3.969212 3.927490 4.307070 4.570933 4.414158 20 H 2.408243 2.908527 3.411486 3.320521 3.630324 21 C 3.486212 3.214878 2.867850 2.946576 4.037797 22 H 4.571503 4.307238 3.927423 3.969288 5.060752 23 H 3.321572 3.412021 2.908538 2.408280 4.406033 6 7 8 9 10 6 H 0.000000 7 O 3.353830 0.000000 8 O 4.545112 2.234839 0.000000 9 O 2.932473 2.234832 4.438533 0.000000 10 C 3.643454 3.741943 3.398969 4.864018 0.000000 11 C 3.262597 4.534541 4.515177 5.164382 1.375790 12 C 2.607361 4.534696 5.164327 4.515512 2.398632 13 C 2.421340 3.742343 4.864391 3.399211 2.727630 14 H 4.407463 4.110966 3.112389 5.602060 1.101942 15 H 3.856931 5.399076 5.106062 6.096356 2.162049 16 H 2.843656 5.399292 6.096178 5.106668 3.389589 17 H 2.478412 4.111617 5.602564 3.112999 3.814164 18 C 4.037650 3.345820 3.471742 4.336290 1.487714 19 H 5.060736 4.384969 4.296813 5.335541 2.106420 20 H 4.405567 2.750883 2.685271 4.169703 2.159039 21 C 3.488227 3.346198 4.337067 3.471433 2.522779 22 H 4.413935 4.385464 5.336355 4.296707 3.253949 23 H 3.630042 2.751716 4.171037 2.684794 3.304461 11 12 13 14 15 11 C 0.000000 12 C 1.415383 0.000000 13 C 2.398633 1.375789 0.000000 14 H 2.161976 3.404848 3.814164 0.000000 15 H 1.099719 2.178455 3.389597 2.517211 0.000000 16 H 2.178452 1.099718 2.162051 4.306926 2.498461 17 H 3.404852 2.161975 1.101941 4.888335 4.306941 18 C 2.487640 2.888320 2.522767 2.204310 3.475012 19 H 2.979520 3.474183 3.254077 2.595093 3.833139 20 H 3.382543 3.832552 3.304324 2.482897 4.308100 21 C 2.888297 2.487619 1.487712 3.506916 3.984703 22 H 3.473978 2.979383 2.106413 4.214122 4.508451 23 H 3.832638 3.382575 2.159044 4.168918 4.928699 16 17 18 19 20 16 H 0.000000 17 H 2.517214 0.000000 18 C 3.984731 3.506895 0.000000 19 H 4.508695 4.214243 1.127132 0.000000 20 H 4.928602 4.168749 1.123587 1.799824 0.000000 21 C 3.474992 2.204312 1.521868 2.168567 2.180323 22 H 3.833012 2.595166 2.168570 2.255294 2.900635 23 H 4.308116 2.482857 2.180326 2.900508 2.294134 21 22 23 21 C 0.000000 22 H 1.127134 0.000000 23 H 1.123586 1.799825 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2147117 0.8758788 0.6730904 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0592892925 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.531890821264E-01 A.U. after 13 cycles Convg = 0.8998D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.09D-03 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.41D-03 Max=3.87D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.38D-04 Max=5.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.95D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.19D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.77D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 43 RMS=2.36D-07 Max=1.81D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.66D-08 Max=3.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.30D-09 Max=5.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001491288 0.000068156 -0.000043032 2 6 -0.010085508 0.002827370 -0.010209874 3 6 -0.010088476 -0.002828180 -0.010210263 4 6 -0.001491978 -0.000068102 -0.000045324 5 1 0.000721843 -0.000109960 0.000916179 6 1 0.000722466 0.000109727 0.000916936 7 8 -0.000694513 0.000000339 0.001924719 8 8 0.000434234 -0.000300733 0.000187983 9 8 0.000434881 0.000300500 0.000186401 10 6 0.012409320 -0.003686581 0.007108356 11 6 -0.001240288 -0.002700197 0.001118639 12 6 -0.001237291 0.002702279 0.001116184 13 6 0.012413694 0.003687043 0.007108796 14 1 0.000428379 -0.000135227 0.000376111 15 1 -0.000643158 0.000208615 -0.000526226 16 1 -0.000643294 -0.000208373 -0.000526171 17 1 0.000428415 0.000135174 0.000376163 18 6 0.000223204 -0.000007883 0.000110608 19 1 -0.000347607 0.000122771 0.000401330 20 1 -0.000063920 -0.000031169 -0.000399717 21 6 0.000222944 0.000006194 0.000110573 22 1 -0.000347963 -0.000122463 0.000401635 23 1 -0.000064097 0.000030699 -0.000400006 ------------------------------------------------------------------- Cartesian Forces: Max 0.012413694 RMS 0.003610988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.53055 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365012 -1.139596 -0.230421 2 6 0 -0.266821 -0.689118 -1.130068 3 6 0 -0.266720 0.688963 -1.130169 4 6 0 -1.364797 1.139720 -0.230514 5 1 0 0.172211 -1.363387 -1.868035 6 1 0 0.172320 1.363057 -1.868291 7 8 0 -2.014240 0.000144 0.286800 8 8 0 -1.820140 -2.219496 0.106200 9 8 0 -1.819704 2.219727 0.106063 10 6 0 1.484963 -1.368560 0.168442 11 6 0 2.364688 -0.711827 -0.649620 12 6 0 2.364975 0.710788 -0.650052 13 6 0 1.485555 1.368374 0.167655 14 1 0 1.290924 -2.446967 0.053022 15 1 0 2.951624 -1.247490 -1.409868 16 1 0 2.952102 1.245751 -1.410645 17 1 0 1.291976 2.446796 0.051617 18 6 0 1.030817 -0.760551 1.446926 19 1 0 1.743767 -1.125549 2.240467 20 1 0 0.016382 -1.146650 1.736819 21 6 0 1.031265 0.761306 1.446532 22 1 0 1.744575 1.126298 2.239754 23 1 0 0.017112 1.148156 1.736403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489402 0.000000 3 C 2.315042 1.378082 0.000000 4 C 2.279315 2.315037 1.489407 0.000000 5 H 2.257192 1.091779 2.224690 3.362947 0.000000 6 H 3.362928 2.224690 1.091780 2.257194 2.726444 7 O 1.409972 2.352886 2.352892 1.409973 3.359032 8 O 1.219279 2.506634 3.521485 3.406618 2.932574 9 O 3.406614 3.521484 2.506645 1.219279 4.550110 10 C 2.886845 2.283969 2.998030 3.817298 2.422928 11 C 3.777483 2.675105 3.019511 4.184846 2.591529 12 C 4.184832 3.019355 2.675221 3.777724 3.254827 13 C 3.817605 2.998029 2.283946 2.887097 3.651222 14 H 2.973812 2.629887 3.695979 4.471865 2.473080 15 H 4.476168 3.278483 3.766407 5.071601 2.819306 16 H 5.071517 3.766153 3.278642 4.476558 3.839870 17 H 4.472286 3.695969 2.629853 2.974306 4.410945 18 C 2.949096 2.886151 3.228949 3.487665 3.477007 19 H 3.971145 3.948853 4.323852 4.571691 4.405240 20 H 2.403816 2.916947 3.416027 3.317460 3.614723 21 C 3.488229 3.229183 2.886067 2.949033 4.029720 22 H 4.572260 4.324020 3.948790 3.971221 5.054184 23 H 3.318504 3.416555 2.916959 2.403852 4.395893 6 7 8 9 10 6 H 0.000000 7 O 3.359018 0.000000 8 O 4.550077 2.235418 0.000000 9 O 2.932596 2.235411 4.439224 0.000000 10 C 3.651445 3.759226 3.413454 4.878578 0.000000 11 C 3.255270 4.534181 4.511886 5.164708 1.369103 12 C 2.591775 4.534339 5.164656 4.512222 2.401676 13 C 2.422745 3.759630 4.878956 3.413698 2.736934 14 H 4.411237 4.119116 3.119822 5.608642 1.101787 15 H 3.840526 5.393986 5.100293 6.089764 2.157966 16 H 2.819643 5.394202 6.089586 5.100899 3.388309 17 H 2.472685 4.119768 5.609147 3.120430 3.822020 18 C 4.029565 3.346181 3.471890 4.336525 1.486756 19 H 5.054157 4.382535 4.295724 5.333374 2.102217 20 H 4.395425 2.746109 2.680061 4.166902 2.160041 21 C 3.476772 3.346558 4.337301 3.471581 2.525012 22 H 4.405006 4.383029 5.334189 4.295615 3.253005 23 H 3.614428 2.746939 4.168229 2.679583 3.308617 11 12 13 14 15 11 C 0.000000 12 C 1.422615 0.000000 13 C 2.401676 1.369103 0.000000 14 H 2.158098 3.408712 3.822022 0.000000 15 H 1.099730 2.180902 3.388316 2.517284 0.000000 16 H 2.180900 1.099729 2.157968 4.305578 2.493242 17 H 3.408716 2.158098 1.101786 4.893764 4.305592 18 C 2.485376 2.888275 2.525004 2.203321 3.476763 19 H 2.984847 3.480393 3.253133 2.595405 3.846912 20 H 3.376197 3.829245 3.308487 2.480011 4.304353 21 C 2.888250 2.485357 1.486754 3.507465 3.985230 22 H 3.480190 2.984715 2.102210 4.213765 4.517917 23 H 3.829329 3.376229 2.160044 4.169086 4.924379 16 17 18 19 20 16 H 0.000000 17 H 2.517287 0.000000 18 C 3.985260 3.507445 0.000000 19 H 4.518159 4.213886 1.127487 0.000000 20 H 4.924283 4.168921 1.123472 1.799435 0.000000 21 C 3.476746 2.203324 1.521857 2.167536 2.180493 22 H 3.846791 2.595478 2.167538 2.251847 2.899290 23 H 4.304370 2.479970 2.180495 2.899165 2.294806 21 22 23 21 C 0.000000 22 H 1.127488 0.000000 23 H 1.123470 1.799436 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114538 0.8729228 0.6716877 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7383448280 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.557857980872E-01 A.U. after 13 cycles Convg = 0.7912D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=8.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.98D-03 Max=3.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.66D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.07D-05 Max=9.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.05D-04 LinEq1: Iter= 7 NonCon= 70 RMS=1.62D-06 Max=1.65D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.27D-07 Max=2.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.79D-08 Max=4.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.60D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002266888 0.000160682 -0.000583372 2 6 -0.011751119 0.002549922 -0.011950385 3 6 -0.011753777 -0.002550633 -0.011949880 4 6 -0.002268270 -0.000160779 -0.000585572 5 1 0.000706030 -0.000143257 0.000885229 6 1 0.000706788 0.000143271 0.000885896 7 8 -0.000766173 0.000000152 0.002652146 8 8 0.000547851 -0.000451302 0.000380739 9 8 0.000548407 0.000451121 0.000378998 10 6 0.014231101 -0.004339310 0.008484744 11 6 -0.001097922 -0.002540131 0.001011096 12 6 -0.001095634 0.002542364 0.001009759 13 6 0.014236717 0.004339207 0.008483533 14 1 0.000721174 -0.000241338 0.000576725 15 1 -0.000710112 0.000219164 -0.000601907 16 1 -0.000710276 -0.000219138 -0.000601828 17 1 0.000721371 0.000241409 0.000576752 18 6 0.000565424 -0.000032034 0.000441196 19 1 -0.000478000 0.000145233 0.000568680 20 1 -0.000086529 -0.000019444 -0.000536428 21 6 0.000564889 0.000030671 0.000441402 22 1 -0.000478279 -0.000144770 0.000569065 23 1 -0.000086773 0.000018939 -0.000536590 ------------------------------------------------------------------- Cartesian Forces: Max 0.014236717 RMS 0.004184191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.79578 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367876 -1.139399 -0.231414 2 6 0 -0.280162 -0.686014 -1.143340 3 6 0 -0.280064 0.685858 -1.143440 4 6 0 -1.367663 1.139523 -0.231510 5 1 0 0.182152 -1.367550 -1.859557 6 1 0 0.182272 1.367222 -1.859808 7 8 0 -2.014846 0.000144 0.289201 8 8 0 -1.819668 -2.219910 0.106599 9 8 0 -1.819232 2.220141 0.106460 10 6 0 1.501049 -1.373297 0.177919 11 6 0 2.363434 -0.714682 -0.648461 12 6 0 2.363723 0.713647 -0.648895 13 6 0 1.501648 1.373111 0.177129 14 1 0 1.302068 -2.450586 0.061586 15 1 0 2.942773 -1.245027 -1.418243 16 1 0 2.943249 1.243288 -1.419019 17 1 0 1.303123 2.450415 0.060180 18 6 0 1.031609 -0.760575 1.447617 19 1 0 1.737155 -1.123815 2.248930 20 1 0 0.014950 -1.146769 1.729349 21 6 0 1.032057 0.761329 1.447223 22 1 0 1.737959 1.124570 2.248222 23 1 0 0.015677 1.148269 1.728931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490064 0.000000 3 C 2.312291 1.371872 0.000000 4 C 2.278923 2.312288 1.490067 0.000000 5 H 2.259532 1.091417 2.223275 3.367176 0.000000 6 H 3.367161 2.223274 1.091418 2.259534 2.734771 7 O 1.410025 2.352045 2.352049 1.410026 3.363710 8 O 1.218964 2.507043 3.518020 3.406526 2.932502 9 O 3.406522 3.518021 2.507053 1.218964 4.554370 10 C 2.907403 2.321809 3.026297 3.835545 2.427104 11 C 3.778489 2.689670 3.032259 4.187243 2.578949 12 C 4.187230 3.032103 2.689787 3.778732 3.249051 13 C 3.835855 3.026298 2.321791 2.907661 3.660653 14 H 2.988922 2.658761 3.713826 4.483553 2.473453 15 H 4.472294 3.282587 3.767029 5.066978 2.798357 16 H 5.066893 3.766774 3.282746 4.472684 3.825468 17 H 4.483975 3.713818 2.658730 2.989418 4.418012 18 C 2.952995 2.905058 3.244415 3.490895 3.468054 19 H 3.974112 3.970986 4.341919 4.573311 4.399671 20 H 2.399345 2.924334 3.420303 3.314170 3.599576 21 C 3.491456 3.244647 2.904977 2.952936 4.023588 22 H 4.573878 4.342087 3.970926 3.974189 5.050252 23 H 3.315207 3.420827 2.924346 2.399382 4.385694 6 7 8 9 10 6 H 0.000000 7 O 3.363698 0.000000 8 O 4.554342 2.236085 0.000000 9 O 2.932524 2.236079 4.440051 0.000000 10 C 3.660867 3.776274 3.427682 4.893074 0.000000 11 C 3.249485 4.534261 4.509342 5.165054 1.363959 12 C 2.579186 4.534421 5.165006 4.509678 2.404820 13 C 2.426912 3.776682 4.893456 3.427929 2.746408 14 H 4.418297 4.130351 3.130570 5.617848 1.101670 15 H 3.826120 5.389230 5.094740 6.083486 2.154704 16 H 2.798688 5.389447 6.083307 5.095347 3.387723 17 H 2.473049 4.131005 5.618356 3.131177 3.830642 18 C 4.023425 3.346866 3.472430 4.337127 1.485912 19 H 5.050213 4.379649 4.294414 5.331051 2.099304 20 H 4.385224 2.740348 2.674093 4.163422 2.160264 21 C 3.467808 3.347243 4.337902 3.472121 2.527393 22 H 4.399426 4.380142 5.331867 4.294302 3.252941 23 H 3.599269 2.741174 4.164743 2.673614 3.312140 11 12 13 14 15 11 C 0.000000 12 C 1.428329 0.000000 13 C 2.404819 1.363958 0.000000 14 H 2.155000 3.412369 3.830644 0.000000 15 H 1.099756 2.182567 3.387728 2.516978 0.000000 16 H 2.182566 1.099755 2.154706 4.304691 2.488315 17 H 3.412371 2.155000 1.101669 4.901001 4.304705 18 C 2.483829 2.888463 2.527388 2.202354 3.478562 19 H 2.992406 3.488014 3.253069 2.595014 3.862171 20 H 3.369875 3.825431 3.312016 2.477508 4.299899 21 C 2.888437 2.483811 1.485911 3.508460 3.985874 22 H 3.487813 2.992277 2.099295 4.213445 4.528745 23 H 3.825513 3.369907 2.160267 4.169724 4.919397 16 17 18 19 20 16 H 0.000000 17 H 2.516983 0.000000 18 C 3.985905 3.508442 0.000000 19 H 4.528983 4.213565 1.127759 0.000000 20 H 4.919302 4.169562 1.123439 1.799022 0.000000 21 C 3.478546 2.202357 1.521904 2.166486 2.180582 22 H 3.862056 2.595087 2.166488 2.248385 2.897753 23 H 4.299919 2.477465 2.180584 2.897629 2.295039 21 22 23 21 C 0.000000 22 H 1.127760 0.000000 23 H 1.123437 1.799023 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078757 0.8696603 0.6701506 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3719197803 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.585900287773E-01 A.U. after 12 cycles Convg = 0.4163D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.47D-03 Max=8.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.63D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.94D-04 Max=3.93D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=7.13D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.30D-06 Max=9.03D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.46D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 31 RMS=2.12D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.62D-08 Max=4.54D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=4.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002944302 0.000224171 -0.001245024 2 6 -0.011993673 0.001908650 -0.012246219 3 6 -0.011995600 -0.001908982 -0.012245425 4 6 -0.002946000 -0.000224371 -0.001246971 5 1 0.000541289 -0.000133017 0.000720358 6 1 0.000541975 0.000133062 0.000721033 7 8 -0.000691586 0.000000000 0.003140766 8 8 0.000608494 -0.000537152 0.000569431 9 8 0.000608920 0.000536940 0.000567510 10 6 0.014348004 -0.004359512 0.008832737 11 6 -0.000810518 -0.002029110 0.000748589 12 6 -0.000808372 0.002030686 0.000747657 13 6 0.014353355 0.004359495 0.008831436 14 1 0.000994823 -0.000321414 0.000745133 15 1 -0.000683378 0.000202614 -0.000583910 16 1 -0.000683508 -0.000202641 -0.000583828 17 1 0.000995152 0.000321490 0.000745119 18 6 0.000944962 -0.000057063 0.000834589 19 1 -0.000568766 0.000141919 0.000681057 20 1 -0.000093200 0.000002240 -0.000625135 21 6 0.000944406 0.000056076 0.000834892 22 1 -0.000569007 -0.000141332 0.000681450 23 1 -0.000093469 -0.000002749 -0.000625243 ------------------------------------------------------------------- Cartesian Forces: Max 0.014353355 RMS 0.004267577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.06100 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371452 -1.139150 -0.233148 2 6 0 -0.293432 -0.683737 -1.156634 3 6 0 -0.293335 0.683581 -1.156732 4 6 0 -1.371241 1.139274 -0.233246 5 1 0 0.189387 -1.371049 -1.853058 6 1 0 0.189516 1.370723 -1.853301 7 8 0 -2.015364 0.000144 0.291940 8 8 0 -1.819160 -2.220373 0.107144 9 8 0 -1.818724 2.220604 0.107003 10 6 0 1.516859 -1.377912 0.187562 11 6 0 2.362540 -0.716881 -0.647646 12 6 0 2.362832 0.715847 -0.648081 13 6 0 1.517463 1.377725 0.186771 14 1 0 1.316665 -2.455005 0.072220 15 1 0 2.934475 -1.242788 -1.426022 16 1 0 2.934950 1.241048 -1.426797 17 1 0 1.317725 2.454836 0.070814 18 6 0 1.032831 -0.760620 1.448741 19 1 0 1.729585 -1.122253 2.258681 20 1 0 0.013445 -1.146615 1.720895 21 6 0 1.033278 0.761373 1.448348 22 1 0 1.730387 1.123017 2.257978 23 1 0 0.014168 1.148108 1.720476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490756 0.000000 3 C 2.310344 1.367318 0.000000 4 C 2.278423 2.310343 1.490759 0.000000 5 H 2.261438 1.091108 2.222475 3.370618 0.000000 6 H 3.370605 2.222474 1.091109 2.261440 2.741772 7 O 1.410081 2.351831 2.351833 1.410082 3.367805 8 O 1.218722 2.507235 3.515462 3.406424 2.932235 9 O 3.406420 3.515465 2.507245 1.218723 4.557885 10 C 2.928540 2.359214 3.055108 3.854144 2.434411 11 C 3.780585 2.704506 3.045347 4.190246 2.569737 12 C 4.190234 3.045193 2.704624 3.780831 3.245145 13 C 3.854455 3.055111 2.359201 2.928803 3.671573 14 H 3.008438 2.690703 3.735391 4.498554 2.480405 15 H 4.469306 3.287018 3.768577 5.063212 2.781064 16 H 5.063125 3.768320 3.287176 4.469698 3.813511 17 H 4.498978 3.735384 2.690674 3.008936 4.428524 18 C 2.958482 2.924528 3.260817 3.495460 3.462066 19 H 3.978182 3.993654 4.360997 4.575951 4.397784 20 H 2.395053 2.930631 3.424101 3.310787 3.585312 21 C 3.496018 3.261047 2.924448 2.958425 4.019783 22 H 4.576518 4.361167 3.993595 3.978261 5.049323 23 H 3.311818 3.424622 2.930643 2.395092 4.375728 6 7 8 9 10 6 H 0.000000 7 O 3.367796 0.000000 8 O 4.557861 2.236815 0.000000 9 O 2.932255 2.236808 4.440977 0.000000 10 C 3.671778 3.792958 3.441690 4.907333 0.000000 11 C 3.245571 4.534644 4.507418 5.165393 1.360041 12 C 2.569965 4.534806 5.165347 4.507755 2.407861 13 C 2.434212 3.793370 4.907719 3.441940 2.755637 14 H 4.428802 4.144689 3.144784 5.629670 1.101594 15 H 3.814158 5.384902 5.089529 6.077676 2.152103 16 H 2.781389 5.385119 6.077497 5.090136 3.387638 17 H 2.479995 4.145346 5.630181 3.145391 3.839693 18 C 4.019613 3.347901 3.473415 4.338124 1.485229 19 H 5.049271 4.376355 4.292851 5.328687 2.097653 20 H 4.375256 2.733684 2.667506 4.159284 2.159829 21 C 3.461810 3.348278 4.338898 3.473107 2.529817 22 H 4.397529 4.376848 5.329506 4.292736 3.253746 23 H 3.584995 2.734508 4.160601 2.667027 3.314919 11 12 13 14 15 11 C 0.000000 12 C 1.432728 0.000000 13 C 2.407859 1.360040 0.000000 14 H 2.152472 3.415787 3.839696 0.000000 15 H 1.099798 2.183625 3.387642 2.516248 0.000000 16 H 2.183624 1.099797 2.152104 4.304266 2.483836 17 H 3.415789 2.152473 1.101593 4.909841 4.304279 18 C 2.482918 2.888862 2.529814 2.201434 3.480373 19 H 3.001949 3.496981 3.253874 2.593712 3.878572 20 H 3.363467 3.821051 3.314799 2.475560 4.294735 21 C 2.888835 2.482902 1.485228 3.509861 3.986629 22 H 3.496784 3.001825 2.097644 4.213187 4.540784 23 H 3.821131 3.363501 2.159831 4.170812 4.913759 16 17 18 19 20 16 H 0.000000 17 H 2.516254 0.000000 18 C 3.986660 3.509844 0.000000 19 H 4.541018 4.213307 1.127939 0.000000 20 H 4.913663 4.170654 1.123480 1.798595 0.000000 21 C 3.480360 2.201437 1.521993 2.165533 2.180540 22 H 3.878463 2.593784 2.165534 2.245271 2.896131 23 H 4.294757 2.475517 2.180541 2.896009 2.294723 21 22 23 21 C 0.000000 22 H 1.127940 0.000000 23 H 1.123478 1.798596 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040621 0.8661187 0.6685042 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9665995580 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.613629495344E-01 A.U. after 13 cycles Convg = 0.3607D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.97D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.17D-03 Max=8.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.36D-03 Max=2.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.29D-04 Max=3.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.43D-05 Max=5.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.29D-06 Max=7.76D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.32D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 25 RMS=1.93D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.28D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.45D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 93.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003447866 0.000248352 -0.001862115 2 6 -0.011462484 0.001314985 -0.011684037 3 6 -0.011463698 -0.001314964 -0.011683164 4 6 -0.003449596 -0.000248597 -0.001863734 5 1 0.000331387 -0.000105748 0.000507521 6 1 0.000331983 0.000105819 0.000508158 7 8 -0.000536744 -0.000000114 0.003364589 8 8 0.000612429 -0.000555612 0.000715128 9 8 0.000612675 0.000555332 0.000713042 10 6 0.013591644 -0.003969157 0.008549585 11 6 -0.000549224 -0.001488456 0.000481731 12 6 -0.000547351 0.001489496 0.000481272 13 6 0.013596467 0.003969118 0.008548426 14 1 0.001204657 -0.000361625 0.000862657 15 1 -0.000604481 0.000171522 -0.000514387 16 1 -0.000604568 -0.000171562 -0.000514293 17 1 0.001205057 0.000361681 0.000862605 18 6 0.001288627 -0.000071303 0.001197884 19 1 -0.000614126 0.000118421 0.000731357 20 1 -0.000084144 0.000026349 -0.000666084 21 6 0.001288112 0.000070667 0.001198277 22 1 -0.000614331 -0.000117760 0.000731738 23 1 -0.000084424 -0.000026845 -0.000666155 ------------------------------------------------------------------- Cartesian Forces: Max 0.013596467 RMS 0.004087070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.32623 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375719 -1.138872 -0.235633 2 6 0 -0.306581 -0.682067 -1.169795 3 6 0 -0.306486 0.681912 -1.169892 4 6 0 -1.375510 1.138996 -0.235732 5 1 0 0.193887 -1.373890 -1.848678 6 1 0 0.194026 1.373566 -1.848915 7 8 0 -2.015769 0.000143 0.294931 8 8 0 -1.818644 -2.220858 0.107823 9 8 0 -1.818208 2.221088 0.107681 10 6 0 1.532391 -1.382228 0.197254 11 6 0 2.361912 -0.718552 -0.647118 12 6 0 2.362206 0.717519 -0.647552 13 6 0 1.533000 1.382041 0.196462 14 1 0 1.334521 -2.460016 0.084770 15 1 0 2.926915 -1.240838 -1.433029 16 1 0 2.927390 1.239097 -1.433803 17 1 0 1.335587 2.459847 0.083363 18 6 0 1.034500 -0.760673 1.450310 19 1 0 1.721290 -1.121024 2.269409 20 1 0 0.011990 -1.146169 1.711657 21 6 0 1.034946 0.761425 1.449917 22 1 0 1.722090 1.121797 2.268711 23 1 0 0.012709 1.147657 1.711238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491438 0.000000 3 C 2.308972 1.363979 0.000000 4 C 2.277868 2.308972 1.491440 0.000000 5 H 2.262921 1.090857 2.222036 3.373306 0.000000 6 H 3.373295 2.222035 1.090857 2.262923 2.747456 7 O 1.410148 2.352054 2.352055 1.410149 3.371291 8 O 1.218539 2.507294 3.513581 3.406320 2.931814 9 O 3.406317 3.513585 2.507302 1.218540 4.560673 10 C 2.950206 2.396010 3.084028 3.872974 2.444892 11 C 3.783632 2.719444 3.058584 4.193810 2.563893 12 C 4.193798 3.058431 2.719563 3.783881 3.243193 13 C 3.873288 3.084033 2.395999 2.950473 3.683881 14 H 3.032075 2.725481 3.760158 4.516622 2.493779 15 H 4.467305 3.291962 3.771086 5.060434 2.767654 16 H 5.060345 3.770827 3.292120 4.467699 3.804190 17 H 4.517048 3.760153 2.725455 3.032576 4.442274 18 C 2.965568 2.944423 3.277919 3.501375 3.459189 19 H 3.983343 4.016599 4.380781 4.579694 4.399493 20 H 2.391177 2.935923 3.427336 3.307485 3.572244 21 C 3.501930 3.278149 2.944344 2.965513 4.018418 22 H 4.580261 4.380954 4.016543 3.983423 5.051411 23 H 3.308512 3.427854 2.935935 2.391217 4.366236 6 7 8 9 10 6 H 0.000000 7 O 3.371284 0.000000 8 O 4.560652 2.237569 0.000000 9 O 2.931833 2.237563 4.441946 0.000000 10 C 3.684078 3.809190 3.455537 4.921222 0.000000 11 C 3.243610 4.535203 4.505986 5.165715 1.357032 12 C 2.564113 4.535368 5.165671 4.506325 2.410649 13 C 2.444686 3.809606 4.921612 3.455789 2.764270 14 H 4.442546 4.161850 3.162307 5.643843 1.101558 15 H 3.804833 5.381078 5.084781 6.072472 2.150003 16 H 2.767973 5.381295 6.072293 5.085389 3.387878 17 H 2.493364 4.162510 5.644358 3.162914 3.848798 18 C 4.018241 3.349310 3.474887 4.339528 1.484714 19 H 5.051347 4.372778 4.291063 5.326428 2.097078 20 H 4.365761 2.726344 2.660538 4.154611 2.158879 21 C 3.458924 3.349687 4.340300 3.474579 2.532167 22 H 4.399229 4.373272 5.327249 4.290945 3.255314 23 H 3.571917 2.727165 4.155921 2.660057 3.316911 11 12 13 14 15 11 C 0.000000 12 C 1.436070 0.000000 13 C 2.410646 1.357031 0.000000 14 H 2.150322 3.418940 3.848801 0.000000 15 H 1.099849 2.184269 3.387881 2.515119 0.000000 16 H 2.184268 1.099849 2.150004 4.304269 2.479936 17 H 3.418942 2.150324 1.101557 4.919863 4.304282 18 C 2.482539 2.889443 2.532166 2.200563 3.482160 19 H 3.013056 3.507089 3.255441 2.591358 3.895630 20 H 3.356904 3.816112 3.316796 2.474276 4.288916 21 C 2.889417 2.482524 1.484713 3.511560 3.987479 22 H 3.506895 3.012936 2.097069 4.212979 4.553738 23 H 3.816193 3.356940 2.158881 4.172276 4.907537 16 17 18 19 20 16 H 0.000000 17 H 2.515126 0.000000 18 C 3.987509 3.511545 0.000000 19 H 4.553968 4.213099 1.128032 0.000000 20 H 4.907440 4.172122 1.123581 1.798173 0.000000 21 C 3.482148 2.200566 1.522099 2.164775 2.180335 22 H 3.895525 2.591430 2.164777 2.242822 2.894551 23 H 4.288940 2.474233 2.180336 2.894429 2.293826 21 22 23 21 C 0.000000 22 H 1.128033 0.000000 23 H 1.123580 1.798175 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001091 0.8623345 0.6667731 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5309404900 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.639858197139E-01 A.U. after 13 cycles Convg = 0.2558D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.92D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.90D-03 Max=8.05D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.74D-04 Max=2.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=4.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.43D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.76D-07 Max=2.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.96D-08 Max=3.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003750597 0.000238229 -0.002324658 2 6 -0.010594206 0.000885531 -0.010707578 3 6 -0.010594833 -0.000885225 -0.010706672 4 6 -0.003752179 -0.000238479 -0.002325941 5 1 0.000139860 -0.000076281 0.000304461 6 1 0.000140364 0.000076366 0.000305044 7 8 -0.000367821 -0.000000192 0.003339602 8 8 0.000559321 -0.000520868 0.000797594 9 8 0.000559349 0.000520525 0.000795379 10 6 0.012475828 -0.003385723 0.007953196 11 6 -0.000360055 -0.001048816 0.000265326 12 6 -0.000358443 0.001049442 0.000265274 13 6 0.012480005 0.003385614 0.007952303 14 1 0.001332487 -0.000361907 0.000926051 15 1 -0.000504604 0.000135328 -0.000425707 16 1 -0.000504643 -0.000135361 -0.000425597 17 1 0.001332906 0.000361935 0.000925973 18 6 0.001562997 -0.000072332 0.001479918 19 1 -0.000616671 0.000085582 0.000728325 20 1 -0.000062232 0.000046904 -0.000665655 21 6 0.001562525 0.000071996 0.001480382 22 1 -0.000616845 -0.000084897 0.000728679 23 1 -0.000062512 -0.000047372 -0.000665700 ------------------------------------------------------------------- Cartesian Forces: Max 0.012480005 RMS 0.003788311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 1.59148 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380600 -1.138591 -0.238795 2 6 0 -0.319600 -0.680820 -1.182723 3 6 0 -0.319505 0.680664 -1.182818 4 6 0 -1.380392 1.138714 -0.238896 5 1 0 0.195876 -1.376119 -1.846338 6 1 0 0.196023 1.375798 -1.846568 7 8 0 -2.016064 0.000143 0.298049 8 8 0 -1.818164 -2.221338 0.108608 9 8 0 -1.817728 2.221568 0.108464 10 6 0 1.547664 -1.386133 0.206924 11 6 0 2.361472 -0.719819 -0.646821 12 6 0 2.361768 0.718786 -0.647255 13 6 0 1.548279 1.385946 0.206131 14 1 0 1.355183 -2.465354 0.098957 15 1 0 2.920209 -1.239216 -1.439174 16 1 0 2.920683 1.237475 -1.439947 17 1 0 1.356255 2.465186 0.097550 18 6 0 1.036618 -0.760722 1.452304 19 1 0 1.712585 -1.120208 2.280756 20 1 0 0.010735 -1.145461 1.701906 21 6 0 1.037064 0.761473 1.451912 22 1 0 1.713383 1.120992 2.280064 23 1 0 0.011449 1.146942 1.701486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492071 0.000000 3 C 2.307985 1.361484 0.000000 4 C 2.277306 2.307985 1.492073 0.000000 5 H 2.264043 1.090662 2.221764 3.375335 0.000000 6 H 3.375326 2.221763 1.090662 2.264046 2.751917 7 O 1.410224 2.352527 2.352528 1.410224 3.374192 8 O 1.218398 2.507275 3.512176 3.406223 2.931309 9 O 3.406221 3.512180 2.507283 1.218398 4.562808 10 C 2.972318 2.432131 3.112773 3.891931 2.458316 11 C 3.787474 2.734384 3.071854 4.197868 2.561128 12 C 4.197857 3.071702 2.734503 3.787725 3.243072 13 C 3.892246 3.112781 2.432123 2.972589 3.697381 14 H 3.059229 2.762637 3.787474 4.537271 2.512887 15 H 4.466317 3.297565 3.774574 5.058695 2.757990 16 H 5.058605 3.774314 3.297722 4.466713 3.797446 17 H 4.537699 3.787471 2.762613 3.059732 4.458789 18 C 2.974146 2.964638 3.295533 3.508555 3.459278 19 H 3.989520 4.039619 4.401009 4.584527 4.404407 20 H 2.387924 2.940424 3.430077 3.304452 3.560550 21 C 3.509107 3.295762 2.964560 2.974094 4.019372 22 H 4.585094 4.401185 4.039564 3.989601 5.056242 23 H 3.305473 3.430593 2.940435 2.387964 4.357397 6 7 8 9 10 6 H 0.000000 7 O 3.374186 0.000000 8 O 4.562790 2.238310 0.000000 9 O 2.931326 2.238305 4.442907 0.000000 10 C 3.697570 3.824948 3.469299 4.934681 0.000000 11 C 3.243481 4.535851 4.504952 5.166036 1.354672 12 C 2.561340 4.536018 5.165994 4.505292 2.413104 13 C 2.458103 3.825368 4.935074 3.469554 2.772080 14 H 4.459054 4.181342 3.182730 5.659920 1.101555 15 H 3.798085 5.377801 5.080588 6.067970 2.148278 16 H 2.758304 5.378019 6.067791 5.081196 3.388315 17 H 2.512468 4.182005 5.660439 3.183338 3.857623 18 C 4.019188 3.351132 3.476881 4.341343 1.484345 19 H 5.056165 4.369112 4.289161 5.324419 2.097307 20 H 4.356919 2.718665 2.653485 4.149605 2.157556 21 C 3.459004 3.351509 4.342114 3.476574 2.534349 22 H 4.404134 4.369606 5.325243 4.289040 3.257460 23 H 3.560215 2.719484 4.150910 2.653004 3.318154 11 12 13 14 15 11 C 0.000000 12 C 1.438605 0.000000 13 C 2.413101 1.354671 0.000000 14 H 2.148417 3.421812 3.857627 0.000000 15 H 1.099902 2.184666 3.388318 2.513676 0.000000 16 H 2.184665 1.099902 2.148280 4.304644 2.476691 17 H 3.421813 2.148419 1.101554 4.930540 4.304656 18 C 2.482587 2.890176 2.534350 2.199728 3.483894 19 H 3.025239 3.518037 3.257587 2.587934 3.912851 20 H 3.350172 3.810686 3.318042 2.473682 4.282548 21 C 2.890149 2.482573 1.484344 3.513417 3.988405 22 H 3.517848 3.025123 2.097298 4.212767 4.567247 23 H 3.810767 3.350209 2.157558 4.174015 4.900855 16 17 18 19 20 16 H 0.000000 17 H 2.513683 0.000000 18 C 3.988434 3.513404 0.000000 19 H 4.567472 4.212886 1.128049 0.000000 20 H 4.900757 4.173865 1.123727 1.797776 0.000000 21 C 3.483884 2.199731 1.522195 2.164263 2.179964 22 H 3.912751 2.588004 2.164265 2.241200 2.893109 23 H 4.282574 2.473638 2.179964 2.892989 2.292402 21 22 23 21 C 0.000000 22 H 1.128050 0.000000 23 H 1.123725 1.797778 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1961018 0.8583426 0.6649752 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0730397314 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.664101505861E-01 A.U. after 13 cycles Convg = 0.2533D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.66D-03 Max=7.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.16D-03 Max=1.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.27D-04 Max=2.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.20D-05 Max=3.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.70D-06 Max=7.45D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.07D-06 Max=9.95D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.63D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.73D-08 Max=3.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.24D-09 Max=3.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003862538 0.000205861 -0.002590868 2 6 -0.009638856 0.000603331 -0.009604249 3 6 -0.009639052 -0.000602827 -0.009603316 4 6 -0.003863879 -0.000206090 -0.002591822 5 1 -0.000008553 -0.000050528 0.000138759 6 1 -0.000008125 0.000050621 0.000139289 7 8 -0.000235266 -0.000000234 0.003114623 8 8 0.000454556 -0.000453718 0.000814915 9 8 0.000454351 0.000453335 0.000812619 10 6 0.011280267 -0.002768777 0.007249193 11 6 -0.000232850 -0.000730060 0.000109888 12 6 -0.000231455 0.000730385 0.000110150 13 6 0.011283794 0.002768586 0.007248580 14 1 0.001381441 -0.000331469 0.000941895 15 1 -0.000405155 0.000100622 -0.000338749 16 1 -0.000405150 -0.000100643 -0.000338626 17 1 0.001381838 0.000331468 0.000941807 18 6 0.001764749 -0.000063699 0.001667587 19 1 -0.000585092 0.000053813 0.000688839 20 1 -0.000031912 0.000060535 -0.000633870 21 6 0.001764308 0.000063596 0.001668097 22 1 -0.000585240 -0.000053143 0.000689157 23 1 -0.000032179 -0.000060965 -0.000633896 ------------------------------------------------------------------- Cartesian Forces: Max 0.011283794 RMS 0.003453955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 1.85674 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385985 -1.138328 -0.242504 2 6 0 -0.332512 -0.679859 -1.195374 3 6 0 -0.332418 0.679704 -1.195469 4 6 0 -1.385779 1.138450 -0.242607 5 1 0 0.195697 -1.377809 -1.845829 6 1 0 0.195852 1.377490 -1.846051 7 8 0 -2.016284 0.000143 0.301154 8 8 0 -1.817773 -2.221792 0.109458 9 8 0 -1.817338 2.222022 0.109311 10 6 0 1.562718 -1.389582 0.216544 11 6 0 2.361170 -0.720787 -0.646703 12 6 0 2.361468 0.719754 -0.647137 13 6 0 1.563337 1.389395 0.215751 14 1 0 1.378057 -2.470761 0.114441 15 1 0 2.914368 -1.237926 -1.444470 16 1 0 2.914843 1.236184 -1.445241 17 1 0 1.379136 2.470592 0.113032 18 6 0 1.039186 -0.760756 1.454687 19 1 0 1.703806 -1.119795 2.292403 20 1 0 0.009831 -1.144552 1.691931 21 6 0 1.039630 0.761507 1.454296 22 1 0 1.704602 1.120589 2.291715 23 1 0 0.010541 1.146026 1.691511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492635 0.000000 3 C 2.307246 1.359564 0.000000 4 C 2.276778 2.307247 1.492637 0.000000 5 H 2.264889 1.090518 2.221539 3.376826 0.000000 6 H 3.376819 2.221539 1.090519 2.264891 2.755299 7 O 1.410304 2.353102 2.353102 1.410303 3.376559 8 O 1.218283 2.507219 3.511096 3.406141 2.930788 9 O 3.406140 3.511100 2.507225 1.218284 4.564391 10 C 2.994779 2.467614 3.141221 3.910934 2.474321 11 C 3.791951 2.749298 3.085115 4.202343 2.561026 12 C 4.202333 3.084965 2.749417 3.792204 3.244564 13 C 3.911250 3.141231 2.467607 2.995054 3.711868 14 H 3.089129 2.801606 3.816677 4.559899 2.536765 15 H 4.466283 3.303895 3.779011 5.057955 2.751695 16 H 5.057865 3.778752 3.304052 4.466680 3.793044 17 H 4.560329 3.816675 2.801583 3.089634 4.477483 18 C 2.984036 2.985117 3.313540 3.516852 3.462028 19 H 3.996612 4.062601 4.421499 4.590369 4.412020 20 H 2.385452 2.944430 3.432509 3.301857 3.550310 21 C 3.517402 3.313769 2.985039 2.983987 4.022402 22 H 4.590937 4.421679 4.062546 3.996694 5.063404 23 H 3.302873 3.433023 2.944440 2.385493 4.349345 6 7 8 9 10 6 H 0.000000 7 O 3.376554 0.000000 8 O 4.564376 2.239006 0.000000 9 O 2.930803 2.239002 4.443814 0.000000 10 C 3.712049 3.840280 3.483068 4.947723 0.000000 11 C 3.244966 4.536549 4.504261 5.166392 1.352779 12 C 2.561231 4.536718 5.166352 4.504602 2.415212 13 C 2.474103 3.840703 4.948118 3.483325 2.778978 14 H 4.477742 4.202592 3.205518 5.677392 1.101576 15 H 3.793679 5.375068 5.076992 6.064199 2.146841 16 H 2.752005 5.375287 6.064020 5.077602 3.388867 17 H 2.536344 4.203259 5.677914 3.206126 3.865924 18 C 4.022211 3.353431 3.479437 4.343584 1.484085 19 H 5.063315 4.365593 4.287326 5.322789 2.098066 20 H 4.348863 2.711038 2.646659 4.144520 2.155983 21 C 3.461746 3.353808 4.344355 3.479131 2.536304 22 H 4.411739 4.366089 5.323616 4.287202 3.259974 23 H 3.549966 2.711855 4.145820 2.646178 3.318749 11 12 13 14 15 11 C 0.000000 12 C 1.440541 0.000000 13 C 2.415208 1.352778 0.000000 14 H 2.146686 3.424395 3.865927 0.000000 15 H 1.099952 2.184937 3.388869 2.512039 0.000000 16 H 2.184937 1.099951 2.146843 4.305317 2.474109 17 H 3.424396 2.146687 1.101575 4.941353 4.305329 18 C 2.482959 2.891022 2.536306 2.198911 3.485558 19 H 3.038039 3.529498 3.260099 2.583551 3.929839 20 H 3.343289 3.804875 3.318640 2.473731 4.275753 21 C 2.890996 2.482946 1.484084 3.515295 3.989389 22 H 3.529313 3.037926 2.098057 4.212475 4.580962 23 H 3.804956 3.343328 2.155985 4.175931 4.893855 16 17 18 19 20 16 H 0.000000 17 H 2.512046 0.000000 18 C 3.989416 3.515283 0.000000 19 H 4.581181 4.212594 1.128006 0.000000 20 H 4.893755 4.175785 1.123901 1.797423 0.000000 21 C 3.485549 2.198914 1.522263 2.163989 2.179453 22 H 3.929744 2.583621 2.163991 2.240384 2.891860 23 H 4.275782 2.473686 2.179452 2.891741 2.290578 21 22 23 21 C 0.000000 22 H 1.128007 0.000000 23 H 1.123900 1.797425 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1921026 0.8541694 0.6631195 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5990473553 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.686243130048E-01 A.U. after 12 cycles Convg = 0.8442D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.85D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.43D-03 Max=7.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.14D-03 Max=1.39D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.70D-05 Max=3.42D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=7.13D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.78D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.57D-08 Max=3.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.79D-09 Max=3.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003817507 0.000163625 -0.002673203 2 6 -0.008719185 0.000422023 -0.008532391 3 6 -0.008719086 -0.000421402 -0.008531429 4 6 -0.003818578 -0.000163816 -0.002673864 5 1 -0.000113373 -0.000030051 0.000015371 6 1 -0.000113007 0.000030146 0.000015851 7 8 -0.000165790 -0.000000248 0.002754454 8 8 0.000309764 -0.000372611 0.000777471 9 8 0.000309323 0.000372223 0.000775148 10 6 0.010139963 -0.002208350 0.006546932 11 6 -0.000145282 -0.000511329 0.000012244 12 6 -0.000144053 0.000511449 0.000012726 13 6 0.010142884 0.002208083 0.006546548 14 1 0.001367082 -0.000283166 0.000921080 15 1 -0.000318541 0.000071350 -0.000264123 16 1 -0.000318497 -0.000071360 -0.000263992 17 1 0.001367436 0.000283143 0.000920995 18 6 0.001907185 -0.000051075 0.001771559 19 1 -0.000530665 0.000029199 0.000629999 20 1 0.000002103 0.000066641 -0.000581863 21 6 0.001906764 0.000051134 0.001772086 22 1 -0.000530794 -0.000028573 0.000630278 23 1 0.000001854 -0.000067033 -0.000581877 ------------------------------------------------------------------- Cartesian Forces: Max 0.010142884 RMS 0.003125619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.12203 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391752 -1.138095 -0.246608 2 6 0 -0.345360 -0.679097 -1.207754 3 6 0 -0.345266 0.678943 -1.207847 4 6 0 -1.391548 1.138217 -0.246711 5 1 0 0.193685 -1.379040 -1.846912 6 1 0 0.193847 1.378723 -1.847127 7 8 0 -2.016490 0.000143 0.304115 8 8 0 -1.817528 -2.222202 0.110329 9 8 0 -1.817093 2.222432 0.110179 10 6 0 1.577600 -1.392585 0.226113 11 6 0 2.360980 -0.721536 -0.646711 12 6 0 2.361280 0.720504 -0.647145 13 6 0 1.578223 1.392397 0.225319 14 1 0 1.402539 -2.476021 0.130869 15 1 0 2.909317 -1.236935 -1.449007 16 1 0 2.909793 1.235193 -1.449775 17 1 0 1.403624 2.475852 0.129458 18 6 0 1.042207 -0.760772 1.457421 19 1 0 1.695263 -1.119711 2.304110 20 1 0 0.009416 -1.143519 1.681992 21 6 0 1.042651 0.761523 1.457030 22 1 0 1.696058 1.120517 2.303428 23 1 0 0.010121 1.144987 1.681572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493124 0.000000 3 C 2.306673 1.358039 0.000000 4 C 2.276312 2.306673 1.493125 0.000000 5 H 2.265533 1.090419 2.221298 3.377897 0.000000 6 H 3.377892 2.221297 1.090419 2.265535 2.757762 7 O 1.410382 2.353675 2.353675 1.410381 3.378451 8 O 1.218186 2.507149 3.510240 3.406076 2.930306 9 O 3.406075 3.510244 2.507155 1.218187 4.565526 10 C 3.017496 2.502562 3.169366 3.929931 2.492556 11 C 3.796920 2.764209 3.098384 4.207155 2.563193 12 C 4.207145 3.098236 2.764327 3.797176 3.247459 13 C 3.930248 3.169378 2.502556 3.017773 3.727190 14 H 3.120993 2.841831 3.847178 4.583907 2.564433 15 H 4.467072 3.310938 3.784317 5.058093 2.748305 16 H 5.058003 3.784059 3.311095 4.467471 3.790669 17 H 4.584339 3.847179 2.841810 3.121499 4.497797 18 C 2.995036 3.005856 3.331893 3.526100 3.467111 19 H 4.004518 4.085521 4.442157 4.597100 4.421875 20 H 2.383862 2.948252 3.434870 3.299835 3.541552 21 C 3.526648 3.332122 3.005778 2.994988 4.027255 22 H 4.597671 4.442341 4.085467 4.004601 5.072497 23 H 3.300847 3.435383 2.948260 2.383904 4.342189 6 7 8 9 10 6 H 0.000000 7 O 3.378448 0.000000 8 O 4.565514 2.239633 0.000000 9 O 2.930319 2.239629 4.444634 0.000000 10 C 3.727364 3.855289 3.496936 4.960416 0.000000 11 C 3.247854 4.537305 4.503892 5.166829 1.351227 12 C 2.563391 4.537475 5.166790 4.504234 2.416998 13 C 2.492331 3.855715 4.960814 3.497196 2.784982 14 H 4.498050 4.225063 3.230120 5.695781 1.101613 15 H 3.791299 5.372836 5.073987 6.061125 2.145629 16 H 2.748609 5.373057 6.060946 5.074598 3.389477 17 H 2.564009 4.225733 5.696306 3.230729 3.873553 18 C 4.027057 3.356297 3.482602 4.346281 1.483898 19 H 5.072395 4.362473 4.285775 5.321644 2.099138 20 H 4.341704 2.703850 2.640343 4.139608 2.154256 21 C 3.466822 3.356673 4.347050 3.482297 2.538013 22 H 4.421585 4.362969 5.322475 4.285649 3.262660 23 H 3.541201 2.704665 4.140903 2.639863 3.318828 11 12 13 14 15 11 C 0.000000 12 C 1.442040 0.000000 13 C 2.416994 1.351226 0.000000 14 H 2.145101 3.426698 3.873557 0.000000 15 H 1.099994 2.185154 3.389479 2.510323 0.000000 16 H 2.185153 1.099994 2.145631 4.306200 2.472129 17 H 3.426699 2.145102 1.101612 4.951874 4.306211 18 C 2.483561 2.891942 2.538015 2.198103 3.487141 19 H 3.051077 3.541169 3.262784 2.578419 3.946334 20 H 3.336283 3.798779 3.318722 2.474335 4.268642 21 C 2.891917 2.483549 1.483897 3.517089 3.990404 22 H 3.540989 3.050969 2.099129 4.212036 4.594599 23 H 3.798862 3.336323 2.154257 4.177943 4.886657 16 17 18 19 20 16 H 0.000000 17 H 2.510330 0.000000 18 C 3.990431 3.517078 0.000000 19 H 4.594813 4.212154 1.127920 0.000000 20 H 4.886555 4.177801 1.124092 1.797131 0.000000 21 C 3.487133 2.198107 1.522295 2.163906 2.178845 22 H 3.946243 2.578488 2.163907 2.240228 2.890813 23 H 4.268672 2.474289 2.178844 2.890695 2.288506 21 22 23 21 C 0.000000 22 H 1.127921 0.000000 23 H 1.124091 1.797132 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881510 0.8498306 0.6612069 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1128045693 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.706345481512E-01 A.U. after 12 cycles Convg = 0.6972D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.82D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.23D-03 Max=7.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.12D-03 Max=1.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.76D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.24D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.58D-06 Max=6.75D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.21D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.56D-07 Max=2.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.42D-08 Max=2.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=3.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003660095 0.000121016 -0.002614364 2 6 -0.007883785 0.000303405 -0.007561882 3 6 -0.007883491 -0.000302730 -0.007560897 4 6 -0.003660906 -0.000121167 -0.002614781 5 1 -0.000184183 -0.000014769 -0.000072529 6 1 -0.000183867 0.000014858 -0.000072094 7 8 -0.000163532 -0.000000244 0.002323929 8 8 0.000140625 -0.000290172 0.000701059 9 8 0.000139960 0.000289813 0.000698761 10 6 0.009107687 -0.001739968 0.005893306 11 6 -0.000079224 -0.000364693 -0.000034928 12 6 -0.000078130 0.000364681 -0.000034317 13 6 0.009110083 0.001739637 0.005893092 14 1 0.001309031 -0.000228723 0.000875158 15 1 -0.000249575 0.000049022 -0.000204981 16 1 -0.000249501 -0.000049022 -0.000204843 17 1 0.001309331 0.000228683 0.000875080 18 6 0.002008331 -0.000039142 0.001812137 19 1 -0.000464135 0.000013069 0.000564757 20 1 0.000035965 0.000066670 -0.000519648 21 6 0.002007924 0.000039295 0.001812643 22 1 -0.000464251 -0.000012499 0.000564998 23 1 0.000035740 -0.000067023 -0.000519656 ------------------------------------------------------------------- Cartesian Forces: Max 0.009110083 RMS 0.002821511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38734 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397785 -1.137899 -0.250958 2 6 0 -0.358190 -0.678474 -1.219891 3 6 0 -0.358095 0.678321 -1.219982 4 6 0 -1.397582 1.138021 -0.251062 5 1 0 0.190096 -1.379888 -1.849394 6 1 0 0.190265 1.379574 -1.849601 7 8 0 -2.016754 0.000142 0.306820 8 8 0 -1.817482 -2.222558 0.111177 9 8 0 -1.817048 2.222787 0.111025 10 6 0 1.592357 -1.395181 0.235635 11 6 0 2.360894 -0.722126 -0.646787 12 6 0 2.361195 0.721094 -0.647219 13 6 0 1.592983 1.394992 0.234841 14 1 0 1.428087 -2.480985 0.147914 15 1 0 2.904922 -1.236193 -1.452910 16 1 0 2.905400 1.234450 -1.453675 17 1 0 1.429177 2.480815 0.146501 18 6 0 1.045697 -0.760770 1.460470 19 1 0 1.687210 -1.119861 2.315726 20 1 0 0.009601 -1.142432 1.672300 21 6 0 1.046140 0.761522 1.460080 22 1 0 1.688003 1.120678 2.315048 23 1 0 0.010302 1.143894 1.671880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493540 0.000000 3 C 2.306213 1.356796 0.000000 4 C 2.275920 2.306214 1.493541 0.000000 5 H 2.266037 1.090354 2.221013 3.378647 0.000000 6 H 3.378643 2.221012 1.090354 2.266039 2.759462 7 O 1.410452 2.354188 2.354188 1.410451 3.379930 8 O 1.218102 2.507085 3.509544 3.406028 2.929898 9 O 3.406027 3.509547 2.507090 1.218103 4.566304 10 C 3.040381 2.537096 3.197264 3.948889 2.512750 11 C 3.802265 2.779168 3.111705 4.212231 2.567348 12 C 4.212222 3.111559 2.779285 3.802523 3.251618 13 C 3.949207 3.197278 2.537092 3.040661 3.743272 14 H 3.154129 2.882832 3.878505 4.608773 2.595048 15 H 4.468517 3.318622 3.790370 5.058940 2.747386 16 H 5.058851 3.790113 3.318778 4.468919 3.790017 17 H 4.609206 3.878507 2.882811 3.154635 4.519286 18 C 3.006961 3.026881 3.350588 3.536151 3.474270 19 H 4.013152 4.108415 4.462955 4.604604 4.433642 20 H 2.383208 2.952169 3.437389 3.298477 3.534302 21 C 3.536697 3.350818 3.026802 3.006915 4.033741 22 H 4.605176 4.463143 4.108361 4.013235 5.083220 23 H 3.299484 3.437900 2.952176 2.383249 4.336032 6 7 8 9 10 6 H 0.000000 7 O 3.379928 0.000000 8 O 4.566295 2.240175 0.000000 9 O 2.929909 2.240171 4.445345 0.000000 10 C 3.743439 3.870100 3.510989 4.972852 0.000000 11 C 3.252005 4.538154 4.503846 5.167397 1.349934 12 C 2.567539 4.538326 5.167359 4.504191 2.418504 13 C 2.512520 3.870528 4.973252 3.511252 2.790173 14 H 4.519533 4.248314 3.256048 5.714694 1.101658 15 H 3.790642 5.371040 5.071527 6.058666 2.144596 16 H 2.747686 5.371262 6.058489 5.072140 3.390105 17 H 2.594621 4.248986 5.715222 3.256657 3.880453 18 C 4.033535 3.359837 3.486432 4.349474 1.483756 19 H 5.083106 4.359984 4.284722 5.321074 2.100375 20 H 4.335543 2.697430 2.634770 4.135085 2.152441 21 C 3.473974 3.360213 4.350242 3.486128 2.539485 22 H 4.433345 4.360482 5.321907 4.284594 3.265371 23 H 3.533944 2.698243 4.136374 2.634290 3.318524 11 12 13 14 15 11 C 0.000000 12 C 1.443220 0.000000 13 C 2.418501 1.349933 0.000000 14 H 2.143657 3.428737 3.880457 0.000000 15 H 1.100030 2.185349 3.390107 2.508623 0.000000 16 H 2.185348 1.100030 2.144598 4.307204 2.470643 17 H 3.428737 2.143658 1.101657 4.961801 4.307214 18 C 2.484304 2.892889 2.539488 2.197308 3.488628 19 H 3.064070 3.552804 3.265493 2.572783 3.962193 20 H 3.329174 3.792478 3.318419 2.475395 4.261293 21 C 2.892866 2.484293 1.483755 3.518738 3.991421 22 H 3.552629 3.063965 2.100366 4.211413 4.607954 23 H 3.792563 3.329216 2.152443 4.179992 4.879340 16 17 18 19 20 16 H 0.000000 17 H 2.508630 0.000000 18 C 3.991446 3.518728 0.000000 19 H 4.608161 4.211531 1.127807 0.000000 20 H 4.879236 4.179854 1.124292 1.796908 0.000000 21 C 3.488621 2.197311 1.522293 2.163956 2.178186 22 H 3.962105 2.572851 2.163957 2.240539 2.889952 23 H 4.261325 2.475348 2.178184 2.889835 2.286326 21 22 23 21 C 0.000000 22 H 1.127808 0.000000 23 H 1.124291 1.796910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842682 0.8453338 0.6592329 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6162573640 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.724552532611E-01 A.U. after 12 cycles Convg = 0.5057D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.05D-03 Max=6.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.19D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=6.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.01D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.58D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.25D-08 Max=1.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.97D-09 Max=2.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003434902 0.000083804 -0.002465248 2 6 -0.007143873 0.000223056 -0.006711905 3 6 -0.007143430 -0.000222375 -0.006710892 4 6 -0.003435500 -0.000083915 -0.002465467 5 1 -0.000231689 -0.000004083 -0.000134779 6 1 -0.000231412 0.000004166 -0.000134386 7 8 -0.000216997 -0.000000223 0.001877266 8 8 -0.000036528 -0.000213677 0.000601746 9 8 -0.000037382 0.000213371 0.000599521 10 6 0.008193987 -0.001366357 0.005302237 11 6 -0.000023433 -0.000266849 -0.000041264 12 6 -0.000022450 0.000266762 -0.000040593 13 6 0.008195928 0.001365981 0.005302120 14 1 0.001225268 -0.000176269 0.000814345 15 1 -0.000197803 0.000033327 -0.000160154 16 1 -0.000197707 -0.000033320 -0.000160016 17 1 0.001225516 0.000176219 0.000814281 18 6 0.002083312 -0.000030254 0.001810044 19 1 -0.000393877 0.000003833 0.000501046 20 1 0.000067119 0.000062908 -0.000454827 21 6 0.002082915 0.000030446 0.001810507 22 1 -0.000393982 -0.000003325 0.000501250 23 1 0.000066918 -0.000063226 -0.000454830 ------------------------------------------------------------------- Cartesian Forces: Max 0.008195928 RMS 0.002548008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65266 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403989 -1.137741 -0.255434 2 6 0 -0.371039 -0.677955 -1.231820 3 6 0 -0.370943 0.677804 -1.231909 4 6 0 -1.403787 1.137863 -0.255538 5 1 0 0.185096 -1.380423 -1.853144 6 1 0 0.185271 1.380111 -1.853343 7 8 0 -2.017151 0.000142 0.309190 8 8 0 -1.817679 -2.222852 0.111967 9 8 0 -1.817246 2.223081 0.111812 10 6 0 1.607023 -1.397423 0.245114 11 6 0 2.360916 -0.722598 -0.646871 12 6 0 2.361219 0.721566 -0.647302 13 6 0 1.607653 1.397234 0.244320 14 1 0 1.454256 -2.485561 0.165292 15 1 0 2.901039 -1.235638 -1.456308 16 1 0 2.901519 1.233896 -1.457070 17 1 0 1.455351 2.485390 0.163877 18 6 0 1.049680 -0.760757 1.463808 19 1 0 1.679841 -1.120162 2.327161 20 1 0 0.010467 -1.141340 1.663011 21 6 0 1.050123 0.761509 1.463419 22 1 0 1.680632 1.120990 2.326487 23 1 0 0.011163 1.142796 1.662591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493893 0.000000 3 C 2.305838 1.355759 0.000000 4 C 2.275604 2.305838 1.493894 0.000000 5 H 2.266442 1.090317 2.220678 3.379150 0.000000 6 H 3.379148 2.220678 1.090316 2.266444 2.760535 7 O 1.410513 2.354615 2.354615 1.410511 3.381056 8 O 1.218027 2.507038 3.508968 3.405991 2.929583 9 O 3.405991 3.508970 2.507042 1.218028 4.566800 10 C 3.063360 2.571322 3.224983 3.967783 2.534729 11 C 3.807896 2.794233 3.125132 4.217516 2.573329 12 C 4.217508 3.124989 2.794350 3.808156 3.256981 13 C 3.968102 3.224999 2.571317 3.063642 3.760106 14 H 3.187976 2.924219 3.910294 4.634081 2.627961 15 H 4.470452 3.326845 3.797036 5.060324 2.748597 16 H 5.060235 3.796781 3.327002 4.470856 3.790843 17 H 4.634515 3.910298 2.924199 3.188481 4.541634 18 C 3.019669 3.048231 3.369647 3.546887 3.483341 19 H 4.022451 4.131343 4.483901 4.612783 4.447127 20 H 2.383512 2.956403 3.440250 3.297834 3.528598 21 C 3.547431 3.369877 3.048152 3.019624 4.041749 22 H 4.613357 4.484095 4.131290 4.022534 5.095391 23 H 3.298837 3.440760 2.956409 2.383553 4.330968 6 7 8 9 10 6 H 0.000000 7 O 3.381054 0.000000 8 O 4.566793 2.240623 0.000000 9 O 2.929591 2.240620 4.445933 0.000000 10 C 3.760266 3.884833 3.525287 4.985122 0.000000 11 C 3.257360 4.539150 4.504138 5.168140 1.348844 12 C 2.573513 4.539323 5.168102 4.504484 2.419779 13 C 2.534493 3.885264 4.985523 3.525552 2.794657 14 H 4.541876 4.272012 3.282897 5.733837 1.101705 15 H 3.791461 5.369612 5.069554 6.056728 2.143709 16 H 2.748893 5.369836 6.056551 5.070170 3.390721 17 H 2.627532 4.272686 5.734367 3.283506 3.886624 18 C 4.041536 3.364158 3.490981 4.353211 1.483641 19 H 5.095264 4.358329 4.284350 5.321152 2.101688 20 H 4.330476 2.692034 2.630119 4.131112 2.150582 21 C 3.483038 3.364534 4.353977 3.490679 2.540746 22 H 4.446822 4.358828 5.321988 4.284220 3.268017 23 H 3.528233 2.692844 4.132395 2.629641 3.317940 11 12 13 14 15 11 C 0.000000 12 C 1.444164 0.000000 13 C 2.419776 1.348844 0.000000 14 H 2.142354 3.430533 3.886627 0.000000 15 H 1.100059 2.185530 3.390722 2.507006 0.000000 16 H 2.185530 1.100059 2.143711 4.308247 2.469534 17 H 3.430532 2.142355 1.101704 4.970952 4.308255 18 C 2.485109 2.893822 2.540749 2.196537 3.490003 19 H 3.076814 3.564220 3.268137 2.566881 3.977347 20 H 3.321974 3.786027 3.317837 2.476816 4.253757 21 C 2.893800 2.485099 1.483641 3.520216 3.992405 22 H 3.564051 3.076713 2.101680 4.210607 4.620890 23 H 3.786113 3.322018 2.150584 4.182032 4.871947 16 17 18 19 20 16 H 0.000000 17 H 2.507012 0.000000 18 C 3.992427 3.520207 0.000000 19 H 4.621091 4.210724 1.127675 0.000000 20 H 4.871841 4.181897 1.124495 1.796762 0.000000 21 C 3.489997 2.196540 1.522265 2.164088 2.177511 22 H 3.977262 2.566948 2.164090 2.241152 2.889254 23 H 4.253791 2.476768 2.177509 2.889138 2.284137 21 22 23 21 C 0.000000 22 H 1.127676 0.000000 23 H 1.124494 1.796764 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804646 0.8406826 0.6571908 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1101615116 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.741041896441E-01 A.U. after 12 cycles Convg = 0.5228D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=3.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.88D-03 Max=6.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.21D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=3.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.76D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.11D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.59D-07 Max=2.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.76D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003179476 0.000054466 -0.002270743 2 6 -0.006494757 0.000166672 -0.005977807 3 6 -0.006494223 -0.000166012 -0.005976790 4 6 -0.003179890 -0.000054537 -0.002270817 5 1 -0.000264072 0.000002760 -0.000179608 6 1 -0.000263826 -0.000002685 -0.000179253 7 8 -0.000307145 -0.000000196 0.001453626 8 8 -0.000207564 -0.000146798 0.000492962 9 8 -0.000208576 0.000146555 0.000490853 10 6 0.007390940 -0.001074980 0.004773330 11 6 0.000028212 -0.000201078 -0.000017695 12 6 0.000029099 0.000200957 -0.000017017 13 6 0.007392492 0.001074572 0.004773261 14 1 0.001129555 -0.000130136 0.000746623 15 1 -0.000160046 0.000022978 -0.000126679 16 1 -0.000159939 -0.000022967 -0.000126545 17 1 0.001129753 0.000130080 0.000746572 18 6 0.002141306 -0.000024690 0.001782030 19 1 -0.000325437 -0.000000935 0.000442797 20 1 0.000094188 0.000057460 -0.000392248 21 6 0.002140924 0.000024881 0.001782429 22 1 -0.000325533 0.000001382 0.000442968 23 1 0.000094010 -0.000057748 -0.000392251 ------------------------------------------------------------------- Cartesian Forces: Max 0.007392492 RMS 0.002305990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91798 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410290 -1.137617 -0.259948 2 6 0 -0.383932 -0.677517 -1.243570 3 6 0 -0.383835 0.677367 -1.243656 4 6 0 -1.410089 1.137739 -0.260052 5 1 0 0.178782 -1.380707 -1.858085 6 1 0 0.178963 1.380398 -1.858277 7 8 0 -2.017744 0.000142 0.311178 8 8 0 -1.818150 -2.223082 0.112668 9 8 0 -1.817719 2.223310 0.112509 10 6 0 1.621615 -1.399362 0.254541 11 6 0 2.361060 -0.722981 -0.646911 12 6 0 2.361365 0.721949 -0.647340 13 6 0 1.622248 1.399172 0.253747 14 1 0 1.480694 -2.489703 0.182769 15 1 0 2.897542 -1.235216 -1.459306 16 1 0 2.898024 1.233474 -1.460064 17 1 0 1.481794 2.489531 0.181352 18 6 0 1.054181 -0.760735 1.467419 19 1 0 1.673298 -1.120554 2.338368 20 1 0 0.012067 -1.140270 1.654236 21 6 0 1.054622 0.761487 1.467030 22 1 0 1.674087 1.121393 2.337698 23 1 0 0.012759 1.141720 1.653816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494194 0.000000 3 C 2.305528 1.354884 0.000000 4 C 2.275356 2.305528 1.494194 0.000000 5 H 2.266779 1.090300 2.220300 3.379467 0.000000 6 H 3.379465 2.220299 1.090300 2.266781 2.761105 7 O 1.410560 2.354953 2.354953 1.410559 3.381889 8 O 1.217960 2.507016 3.508486 3.405958 2.929369 9 O 3.405958 3.508488 2.507020 1.217960 4.567078 10 C 3.086367 2.605306 3.252573 3.986592 2.558379 11 C 3.813758 2.809458 3.138715 4.222974 2.581063 12 C 4.222966 3.138575 2.809574 3.814019 3.263546 13 C 3.986912 3.252592 2.605300 3.086649 3.777719 14 H 3.222099 2.965685 3.942270 4.659512 2.662693 15 H 4.472740 3.335512 3.804197 5.062095 2.751699 16 H 5.062008 3.803945 3.335669 4.473146 3.792972 17 H 4.659947 3.942275 2.965664 3.222603 4.564635 18 C 3.033060 3.069943 3.389093 3.558227 3.494233 19 H 4.032375 4.154365 4.505021 4.621574 4.462227 20 H 2.384786 2.961120 3.443591 3.297931 3.524486 21 C 3.558770 3.389325 3.069863 3.033015 4.051233 22 H 4.622150 4.505219 4.154311 4.032457 5.108917 23 H 3.298930 3.444101 2.961124 2.384827 4.327084 6 7 8 9 10 6 H 0.000000 7 O 3.381888 0.000000 8 O 4.567072 2.240975 0.000000 9 O 2.929375 2.240972 4.446392 0.000000 10 C 3.777871 3.899584 3.539863 4.997294 0.000000 11 C 3.263918 4.540349 4.504782 5.169095 1.347919 12 C 2.581240 4.540524 5.169058 4.505131 2.420864 13 C 2.558137 3.900016 4.997696 3.540131 2.798535 14 H 4.564871 4.295915 3.310343 5.752995 1.101750 15 H 3.793584 5.368497 5.068011 6.055220 2.142943 16 H 2.751991 5.368723 6.055045 5.068629 3.391300 17 H 2.662261 4.296590 5.753527 3.310952 3.892095 18 C 4.051013 3.369354 3.496297 4.357535 1.483542 19 H 5.108779 4.357665 4.284801 5.321943 2.103030 20 H 4.326588 2.687838 2.626520 4.127797 2.148702 21 C 3.493923 3.369729 4.358299 3.495997 2.541827 22 H 4.461915 4.358165 5.322780 4.284670 3.270551 23 H 3.524115 2.688646 4.129075 2.626045 3.317151 11 12 13 14 15 11 C 0.000000 12 C 1.444930 0.000000 13 C 2.420860 1.347919 0.000000 14 H 2.141196 3.432109 3.892098 0.000000 15 H 1.100083 2.185696 3.391301 2.505515 0.000000 16 H 2.185696 1.100083 2.142945 4.309266 2.468690 17 H 3.432108 2.141197 1.101749 4.979235 4.309274 18 C 2.485910 2.894700 2.541830 2.195807 3.491250 19 H 3.089169 3.575291 3.270668 2.560912 3.991772 20 H 3.314691 3.779459 3.317050 2.478518 4.246071 21 C 2.894680 2.485901 1.483542 3.521520 3.993322 22 H 3.575127 3.089071 2.103022 4.209647 4.633323 23 H 3.779547 3.314737 2.148704 4.184023 4.864496 16 17 18 19 20 16 H 0.000000 17 H 2.505521 0.000000 18 C 3.993342 3.521513 0.000000 19 H 4.633518 4.209763 1.127532 0.000000 20 H 4.864389 4.183891 1.124699 1.796695 0.000000 21 C 3.491244 2.195810 1.522222 2.164271 2.176844 22 H 3.991689 2.560978 2.164272 2.241947 2.888693 23 H 4.246107 2.478469 2.176842 2.888579 2.281990 21 22 23 21 C 0.000000 22 H 1.127533 0.000000 23 H 1.124698 1.796697 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767449 0.8358800 0.6550739 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5947272669 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.755999642295E-01 A.U. after 12 cycles Convg = 0.4408D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=3.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.73D-03 Max=6.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.69D-04 Max=2.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.55D-06 Max=5.28D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.33D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.57D-07 Max=1.97D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.92D-08 Max=1.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002920988 0.000033125 -0.002063544 2 6 -0.005926700 0.000125958 -0.005346533 3 6 -0.005926103 -0.000125332 -0.005345527 4 6 -0.002921258 -0.000033162 -0.002063510 5 1 -0.000286556 0.000006578 -0.000212425 6 1 -0.000286337 -0.000006510 -0.000212105 7 8 -0.000414008 -0.000000168 0.001077039 8 8 -0.000362149 -0.000091025 0.000384464 9 8 -0.000363276 0.000090850 0.000382494 10 6 0.006684687 -0.000848872 0.004301292 11 6 0.000078894 -0.000156181 0.000025156 12 6 0.000079684 0.000156051 0.000025796 13 6 0.006685908 0.000848444 0.004301232 14 1 0.001031110 -0.000091832 0.000677573 15 1 -0.000132432 0.000016446 -0.000101397 16 1 -0.000132321 -0.000016433 -0.000101271 17 1 0.001031265 0.000091774 0.000677533 18 6 0.002185897 -0.000021615 0.001739691 19 1 -0.000261946 -0.000003270 0.000391396 20 1 0.000116644 0.000051730 -0.000334454 21 6 0.002185528 0.000021774 0.001740017 22 1 -0.000262031 0.000003661 0.000391537 23 1 0.000116487 -0.000051991 -0.000334455 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685908 RMS 0.002093810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18329 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416643 -1.137522 -0.264441 2 6 0 -0.396885 -0.677143 -1.255161 3 6 0 -0.396787 0.676994 -1.255246 4 6 0 -1.416442 1.137644 -0.264545 5 1 0 0.171214 -1.380794 -1.864167 6 1 0 0.171401 1.380487 -1.864350 7 8 0 -2.018580 0.000142 0.312768 8 8 0 -1.818913 -2.223247 0.113257 9 8 0 -1.818484 2.223475 0.113095 10 6 0 1.636130 -1.401043 0.263902 11 6 0 2.361345 -0.723296 -0.646857 12 6 0 2.361652 0.722263 -0.647285 13 6 0 1.636766 1.400852 0.263108 14 1 0 1.507126 -2.493396 0.200153 15 1 0 2.894341 -1.234882 -1.461976 16 1 0 2.894826 1.233140 -1.462732 17 1 0 1.508231 2.493223 0.198734 18 6 0 1.059217 -0.760710 1.471286 19 1 0 1.667679 -1.121002 2.349323 20 1 0 0.014426 -1.139230 1.646054 21 6 0 1.059658 0.761463 1.470898 22 1 0 1.668467 1.121851 2.348657 23 1 0 0.015114 1.140675 1.645633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494450 0.000000 3 C 2.305270 1.354137 0.000000 4 C 2.275167 2.305270 1.494451 0.000000 5 H 2.267067 1.090298 2.219888 3.379642 0.000000 6 H 3.379640 2.219888 1.090298 2.267068 2.761282 7 O 1.410595 2.355209 2.355209 1.410593 3.382488 8 O 1.217898 2.507024 3.508082 3.405923 2.929255 9 O 3.405923 3.508084 2.507026 1.217899 4.567189 10 C 3.109343 2.639079 3.280061 4.005295 2.583615 11 C 3.819819 2.824889 3.152497 4.228586 2.590525 12 C 4.228579 3.152360 2.825004 3.820082 3.271340 13 C 4.005615 3.280082 2.639072 3.109626 3.796142 14 H 3.256173 3.006987 3.974222 4.684832 2.698881 15 H 4.475282 3.344550 3.811762 5.064146 2.756532 16 H 5.064061 3.811513 3.344707 4.475691 3.796297 17 H 4.685267 3.974229 3.006965 3.256675 4.588157 18 C 3.047067 3.092043 3.408946 3.570119 3.506893 19 H 4.042905 4.177528 4.526337 4.630939 4.478883 20 H 2.387038 2.966437 3.447507 3.298777 3.522014 21 C 3.570660 3.409179 3.091962 3.047023 4.062174 22 H 4.631517 4.526540 4.177473 4.042986 5.123757 23 H 3.299772 3.448016 2.966439 2.387078 4.324450 6 7 8 9 10 6 H 0.000000 7 O 3.382487 0.000000 8 O 4.567186 2.241234 0.000000 9 O 2.929260 2.241232 4.446722 0.000000 10 C 3.796288 3.914411 3.554721 5.009414 0.000000 11 C 3.271704 4.541804 4.505794 5.170295 1.347130 12 C 2.590695 4.541981 5.170259 4.506145 2.421791 13 C 2.583367 3.914844 5.009816 3.554991 2.801895 14 H 4.588388 4.319839 3.338123 5.772013 1.101790 15 H 3.796902 5.367662 5.066852 6.054073 2.142279 16 H 2.756819 5.367890 6.053899 5.067473 3.391828 17 H 2.698446 4.320515 5.772546 3.338731 3.896911 18 C 4.061947 3.375484 3.502412 4.362477 1.483452 19 H 5.123607 4.358099 4.286171 5.323493 2.104376 20 H 4.323951 2.684945 2.624060 4.125204 2.146815 21 C 3.506576 3.375859 4.363239 3.502115 2.542753 22 H 4.478563 4.358599 5.324332 4.286040 3.272956 23 H 3.521636 2.685750 4.126476 2.623587 3.316204 11 12 13 14 15 11 C 0.000000 12 C 1.445559 0.000000 13 C 2.421788 1.347129 0.000000 14 H 2.140180 3.433487 3.896914 0.000000 15 H 1.100102 2.185840 3.391829 2.504176 0.000000 16 H 2.185840 1.100102 2.142281 4.310217 2.468023 17 H 3.433486 2.140181 1.101790 4.986620 4.310224 18 C 2.486658 2.895494 2.542756 2.195131 3.492355 19 H 3.101038 3.585929 3.273072 2.555029 4.005455 20 H 3.307336 3.772801 3.316104 2.480432 4.238267 21 C 2.895477 2.486649 1.483452 3.522659 3.994147 22 H 3.585771 3.100943 2.104368 4.208576 4.645200 23 H 3.772891 3.307384 2.146817 4.185927 4.857001 16 17 18 19 20 16 H 0.000000 17 H 2.504182 0.000000 18 C 3.994166 3.522653 0.000000 19 H 4.645389 4.208691 1.127380 0.000000 20 H 4.856892 4.185798 1.124905 1.796710 0.000000 21 C 3.492350 2.195134 1.522173 2.164485 2.176195 22 H 4.005375 2.555094 2.164486 2.242854 2.888251 23 H 4.238305 2.480384 2.176193 2.888137 2.279905 21 22 23 21 C 0.000000 22 H 1.127381 0.000000 23 H 1.124903 1.796712 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1731116 0.8309306 0.6528773 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0700592870 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.769605573764E-01 A.U. after 12 cycles Convg = 0.4040D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.76D-02 Max=3.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.58D-03 Max=5.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.67D-04 Max=2.09D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.44D-06 Max=4.13D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.29D-07 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.53D-07 Max=1.79D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.80D-08 Max=1.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002676129 0.000018628 -0.001863655 2 6 -0.005429398 0.000095931 -0.004803706 3 6 -0.005428765 -0.000095344 -0.004802729 4 6 -0.002676294 -0.000018632 -0.001863550 5 1 -0.000302202 0.000008185 -0.000236339 6 1 -0.000302004 -0.000008124 -0.000236055 7 8 -0.000520732 -0.000000138 0.000758919 8 8 -0.000494040 -0.000046532 0.000282460 9 8 -0.000495239 0.000046418 0.000280647 10 6 0.006060959 -0.000672158 0.003879776 11 6 0.000130323 -0.000124840 0.000078399 12 6 0.000131019 0.000124714 0.000078976 13 6 0.006061897 0.000671720 0.003879705 14 1 0.000935398 -0.000061217 0.000610658 15 1 -0.000111553 0.000012399 -0.000081716 16 1 -0.000111444 -0.000012385 -0.000081600 17 1 0.000935515 0.000061159 0.000610627 18 6 0.002217024 -0.000019941 0.001689978 19 1 -0.000204855 -0.000004454 0.000346831 20 1 0.000134460 0.000046399 -0.000282400 21 6 0.002216673 0.000020056 0.001690229 22 1 -0.000204932 0.000004794 0.000346945 23 1 0.000134321 -0.000046636 -0.000282401 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061897 RMS 0.001908603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44861 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423020 -1.137450 -0.268881 2 6 0 -0.409905 -0.676822 -1.266610 3 6 0 -0.409805 0.676674 -1.266692 4 6 0 -1.422820 1.137572 -0.268984 5 1 0 0.162438 -1.380735 -1.871341 6 1 0 0.162631 1.380430 -1.871517 7 8 0 -2.019684 0.000141 0.313970 8 8 0 -1.819970 -2.223353 0.113719 9 8 0 -1.819543 2.223580 0.113554 10 6 0 1.650553 -1.402498 0.273174 11 6 0 2.361795 -0.723557 -0.646671 12 6 0 2.362103 0.722523 -0.647098 13 6 0 1.651190 1.402306 0.272380 14 1 0 1.533335 -2.496644 0.217292 15 1 0 2.891385 -1.234607 -1.464364 16 1 0 2.891874 1.232865 -1.465116 17 1 0 1.534444 2.496469 0.215871 18 6 0 1.064796 -0.760685 1.475398 19 1 0 1.663047 -1.121488 2.360015 20 1 0 0.017546 -1.138222 1.638521 21 6 0 1.065236 0.761438 1.475011 22 1 0 1.663833 1.122346 2.359352 23 1 0 0.018230 1.139661 1.638100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494672 0.000000 3 C 2.305055 1.353496 0.000000 4 C 2.275022 2.305055 1.494673 0.000000 5 H 2.267320 1.090307 2.219458 3.379713 0.000000 6 H 3.379712 2.219459 1.090307 2.267321 2.761165 7 O 1.410616 2.355399 2.355398 1.410614 3.382907 8 O 1.217841 2.507060 3.507742 3.405878 2.929233 9 O 3.405879 3.507744 2.507062 1.217842 4.567181 10 C 3.132240 2.672644 3.307449 4.023868 2.610346 11 C 3.826076 2.840568 3.166518 4.234354 2.601705 12 C 4.234349 3.166384 2.840682 3.826340 3.280395 13 C 4.024188 3.307472 2.672636 3.132522 3.815395 14 H 3.289956 3.047933 4.005989 4.709867 2.736238 15 H 4.478025 3.353915 3.819676 5.066412 2.762994 16 H 5.066328 3.819430 3.354072 4.478436 3.800756 17 H 4.710302 4.005998 3.047909 3.290455 4.612111 18 C 3.061648 3.114544 3.429214 3.582525 3.521274 19 H 4.054030 4.200865 4.547868 4.640858 4.497044 20 H 2.390275 2.972438 3.452063 3.300374 3.521212 21 C 3.583065 3.429449 3.114461 3.061604 4.074558 22 H 4.641438 4.548076 4.200808 4.054110 5.139880 23 H 3.301365 3.452572 2.972438 2.390314 4.323120 6 7 8 9 10 6 H 0.000000 7 O 3.382906 0.000000 8 O 4.567179 2.241408 0.000000 9 O 2.929236 2.241407 4.446933 0.000000 10 C 3.815534 3.929338 3.569840 5.021503 0.000000 11 C 3.280751 4.543559 4.507188 5.171765 1.346455 12 C 2.601868 4.543737 5.171727 4.507541 2.422585 13 C 2.610092 3.929772 5.021905 3.570113 2.804804 14 H 4.612337 4.343642 3.366017 5.790775 1.101825 15 H 3.801354 5.367092 5.066047 6.053241 2.141703 16 H 2.763277 5.367323 6.053068 5.066672 3.392295 17 H 2.735800 4.344318 5.791308 3.366626 3.901116 18 C 4.074324 3.382571 3.509336 4.368051 1.483367 19 H 5.139718 4.359685 4.288515 5.325833 2.105713 20 H 4.322618 2.683395 2.622784 4.123365 2.144930 21 C 3.520951 3.382945 4.368811 3.509042 2.543546 22 H 4.496717 4.360186 5.326673 4.288384 3.275233 23 H 3.520829 2.684198 4.124630 2.622315 3.315128 11 12 13 14 15 11 C 0.000000 12 C 1.446080 0.000000 13 C 2.422582 1.346455 0.000000 14 H 2.139303 3.434685 3.901119 0.000000 15 H 1.100117 2.185960 3.392295 2.502999 0.000000 16 H 2.185960 1.100117 2.141704 4.311073 2.467471 17 H 3.434684 2.139303 1.101824 4.993113 4.311079 18 C 2.487321 2.896188 2.543549 2.194519 3.493312 19 H 3.112356 3.596079 3.275346 2.549341 4.018393 20 H 3.299932 3.766082 3.315029 2.482502 4.230382 21 C 2.896172 2.487313 1.483366 3.523645 3.994864 22 H 3.595926 3.112263 2.105704 4.207438 4.656491 23 H 3.766173 3.299982 2.144932 4.187714 4.849479 16 17 18 19 20 16 H 0.000000 17 H 2.503003 0.000000 18 C 3.994881 3.523639 0.000000 19 H 4.656674 4.207553 1.127222 0.000000 20 H 4.849368 4.187588 1.125111 1.796804 0.000000 21 C 3.493307 2.194521 1.522123 2.164721 2.175568 22 H 4.018314 2.549405 2.164723 2.243834 2.887910 23 H 4.230421 2.482453 2.175566 2.887797 2.277883 21 22 23 21 C 0.000000 22 H 1.127223 0.000000 23 H 1.125110 1.796806 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695656 0.8258420 0.6505981 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5363884002 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.782024364401E-01 A.U. after 12 cycles Convg = 0.3928D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.45D-03 Max=5.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.02D-03 Max=9.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 56 RMS=8.46D-07 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.44D-07 Max=1.55D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.71D-08 Max=1.34D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002452905 0.000009384 -0.001680966 2 6 -0.004993435 0.000073391 -0.004336113 3 6 -0.004992793 -0.000072842 -0.004335185 4 6 -0.002452987 -0.000009358 -0.001680828 5 1 -0.000312813 0.000008329 -0.000253114 6 1 -0.000312634 -0.000008273 -0.000252863 7 8 -0.000615274 -0.000000110 0.000501608 8 8 -0.000600590 -0.000012623 0.000190371 9 8 -0.000601824 0.000012559 0.000188732 10 6 0.005506922 -0.000532184 0.003502705 11 6 0.000183497 -0.000102278 0.000135526 12 6 0.000184094 0.000102160 0.000136024 13 6 0.005507621 0.000531743 0.003502612 14 1 0.000845217 -0.000037418 0.000547721 15 1 -0.000094854 0.000009861 -0.000065769 16 1 -0.000094751 -0.000009847 -0.000065667 17 1 0.000845302 0.000037361 0.000547696 18 6 0.002233051 -0.000018834 0.001636317 19 1 -0.000154580 -0.000005163 0.000308466 20 1 0.000147897 0.000041668 -0.000236163 21 6 0.002232714 0.000018903 0.001636500 22 1 -0.000154647 0.000005457 0.000308556 23 1 0.000147773 -0.000041884 -0.000236164 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507621 RMS 0.001746942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.71393 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429408 -1.137395 -0.273253 2 6 0 -0.422995 -0.676545 -1.277929 3 6 0 -0.422894 0.676399 -1.278008 4 6 0 -1.429208 1.137517 -0.273356 5 1 0 0.152500 -1.380573 -1.879554 6 1 0 0.152699 1.380271 -1.879723 7 8 0 -2.021061 0.000141 0.314814 8 8 0 -1.821314 -2.223404 0.114045 9 8 0 -1.820889 2.223632 0.113876 10 6 0 1.664859 -1.403753 0.282333 11 6 0 2.362439 -0.723774 -0.646322 12 6 0 2.362749 0.722740 -0.646747 13 6 0 1.665498 1.403559 0.281538 14 1 0 1.559151 -2.499461 0.234062 15 1 0 2.888659 -1.234369 -1.466487 16 1 0 2.889150 1.232627 -1.467235 17 1 0 1.560263 2.499284 0.232639 18 6 0 1.070908 -0.760662 1.479742 19 1 0 1.659434 -1.122000 2.370435 20 1 0 0.021410 -1.137241 1.631677 21 6 0 1.071347 0.761415 1.479355 22 1 0 1.660218 1.122867 2.369775 23 1 0 0.022090 1.138674 1.631257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494865 0.000000 3 C 2.304876 1.352945 0.000000 4 C 2.274911 2.304876 1.494866 0.000000 5 H 2.267547 1.090322 2.219025 3.379711 0.000000 6 H 3.379711 2.219025 1.090322 2.267548 2.760844 7 O 1.410625 2.355536 2.355535 1.410623 3.383192 8 O 1.217788 2.507121 3.507457 3.405821 2.929290 9 O 3.405822 3.507457 2.507123 1.217789 4.567091 10 C 3.155014 2.705990 3.334728 4.042288 2.638470 11 C 3.832541 2.856537 3.180817 4.240294 2.614590 12 C 4.240289 3.180686 2.856649 3.832805 3.290736 13 C 4.042608 3.334753 2.705980 3.155295 3.835476 14 H 3.323264 3.088372 4.037443 4.734487 2.774518 15 H 4.480950 3.363596 3.827916 5.068863 2.771023 16 H 5.068781 3.827674 3.363753 4.481363 3.806321 17 H 4.734923 4.037453 3.088346 3.323760 4.636427 18 C 3.076768 3.137447 3.449895 3.595416 3.537320 19 H 4.065743 4.224394 4.569624 4.651317 4.516649 20 H 2.394500 2.979185 3.457306 3.302721 3.522092 21 C 3.595955 3.450131 3.137362 3.076723 4.088357 22 H 4.651900 4.569837 4.224336 4.065822 5.157250 23 H 3.303709 3.457815 2.979183 2.394538 4.323124 6 7 8 9 10 6 H 0.000000 7 O 3.383191 0.000000 8 O 4.567090 2.241509 0.000000 9 O 2.929291 2.241507 4.447036 0.000000 10 C 3.835609 3.944360 3.585185 5.033561 0.000000 11 C 3.291084 4.545647 4.508973 5.173523 1.345878 12 C 2.614745 4.545826 5.173486 4.509329 2.423265 13 C 2.638210 3.944795 5.033962 3.585460 2.807312 14 H 4.636649 4.367202 3.393841 5.809193 1.101853 15 H 3.806912 5.366786 5.065581 6.052699 2.141202 16 H 2.771301 5.367019 6.052526 5.066210 3.392694 17 H 2.774077 4.367877 5.809726 3.394449 3.904755 18 C 4.088117 3.390597 3.517057 4.374253 1.483284 19 H 5.157077 4.362432 4.291852 5.328973 2.107032 20 H 4.322618 2.683179 2.622706 4.122287 2.143054 21 C 3.536990 3.390970 4.375009 3.516766 2.544223 22 H 4.516315 4.362934 5.329814 4.291721 3.277384 23 H 3.521705 2.683979 4.123547 2.622241 3.313943 11 12 13 14 15 11 C 0.000000 12 C 1.446515 0.000000 13 C 2.423262 1.345878 0.000000 14 H 2.138553 3.435720 3.904757 0.000000 15 H 1.100129 2.186053 3.392695 2.501982 0.000000 16 H 2.186053 1.100129 2.141203 4.311820 2.466996 17 H 3.435719 2.138554 1.101852 4.998745 4.311824 18 C 2.487883 2.896773 2.544226 2.193974 3.494121 19 H 3.123079 3.605705 3.277496 2.543923 4.030582 20 H 3.292514 3.759337 3.313845 2.484676 4.222460 21 C 2.896758 2.487876 1.483284 3.524488 3.995467 22 H 3.605556 3.122988 2.107024 4.206274 4.667176 23 H 3.759430 3.292565 2.143057 4.189360 4.841959 16 17 18 19 20 16 H 0.000000 17 H 2.501986 0.000000 18 C 3.995483 3.524483 0.000000 19 H 4.667353 4.206389 1.127059 0.000000 20 H 4.841845 4.189236 1.125319 1.796975 0.000000 21 C 3.494116 2.193976 1.522077 2.164976 2.174963 22 H 4.030505 2.543986 2.164978 2.244867 2.887659 23 H 4.222501 2.484626 2.174961 2.887547 2.275916 21 22 23 21 C 0.000000 22 H 1.127060 0.000000 23 H 1.125317 1.796977 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1661076 0.8206246 0.6482359 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9941470391 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.793400889435E-01 A.U. after 12 cycles Convg = 0.4157D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.34D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.01D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.43D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.26D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.61D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002253383 0.000003892 -0.001518563 2 6 -0.004610474 0.000056223 -0.003932268 3 6 -0.004609847 -0.000055708 -0.003931406 4 6 -0.002253416 -0.000003842 -0.001518403 5 1 -0.000319510 0.000007628 -0.000263886 6 1 -0.000319348 -0.000007576 -0.000263667 7 8 -0.000690330 -0.000000087 0.000301743 8 8 -0.000681823 0.000011935 0.000109702 9 8 -0.000683046 -0.000011953 0.000108236 10 6 0.005011537 -0.000419775 0.003164452 11 6 0.000238945 -0.000085402 0.000192388 12 6 0.000239444 0.000085294 0.000192801 13 6 0.005012032 0.000419335 0.003164332 14 1 0.000761682 -0.000019351 0.000489544 15 1 -0.000080589 0.000008190 -0.000052321 16 1 -0.000080497 -0.000008177 -0.000052232 17 1 0.000761740 0.000019295 0.000489525 18 6 0.002232348 -0.000017790 0.001579899 19 1 -0.000110992 -0.000005661 0.000275417 20 1 0.000157328 0.000037493 -0.000195401 21 6 0.002232030 0.000017812 0.001580022 22 1 -0.000111051 0.000005916 0.000275488 23 1 0.000157218 -0.000037690 -0.000195401 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012032 RMS 0.001605274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.97924 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435803 -1.137351 -0.277551 2 6 0 -0.436164 -0.676306 -1.289131 3 6 0 -0.436061 0.676162 -1.289208 4 6 0 -1.435603 1.137473 -0.277654 5 1 0 0.141449 -1.380348 -1.888741 6 1 0 0.141654 1.380047 -1.888903 7 8 0 -2.022698 0.000141 0.315345 8 8 0 -1.822927 -2.223411 0.114231 9 8 0 -1.822505 2.223639 0.114060 10 6 0 1.679020 -1.404827 0.291352 11 6 0 2.363310 -0.723956 -0.645782 12 6 0 2.363620 0.722922 -0.646206 13 6 0 1.679660 1.404633 0.290557 14 1 0 1.584436 -2.501869 0.250368 15 1 0 2.886174 -1.234157 -1.468346 16 1 0 2.886668 1.232415 -1.469092 17 1 0 1.585550 2.501691 0.248943 18 6 0 1.077528 -0.760641 1.484302 19 1 0 1.656847 -1.122533 2.380579 20 1 0 0.025981 -1.136286 1.625548 21 6 0 1.077967 0.761394 1.483915 22 1 0 1.657630 1.123409 2.379920 23 1 0 0.026657 1.137713 1.625128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495036 0.000000 3 C 2.304726 1.352468 0.000000 4 C 2.274824 2.304726 1.495036 0.000000 5 H 2.267753 1.090341 2.218601 3.379662 0.000000 6 H 3.379662 2.218601 1.090341 2.267753 2.760395 7 O 1.410623 2.355634 2.355634 1.410621 3.383382 8 O 1.217738 2.507204 3.507216 3.405751 2.929407 9 O 3.405752 3.507216 2.507204 1.217739 4.566951 10 C 3.177628 2.739101 3.361882 4.060534 2.667870 11 C 3.839238 2.872842 3.195435 4.246431 2.629157 12 C 4.246427 3.195307 2.872952 3.839503 3.302376 13 C 4.060854 3.361909 2.739088 3.177908 3.856365 14 H 3.355958 3.128188 4.068487 4.758598 2.813505 15 H 4.484066 3.373610 3.836490 5.071502 2.780579 16 H 5.071422 3.836251 3.373768 4.484481 3.812987 17 H 4.759033 4.068497 3.128159 3.356451 4.661046 18 C 3.092390 3.160745 3.470981 3.608761 3.554954 19 H 4.078034 4.248127 4.591612 4.662304 4.537620 20 H 2.399709 2.986723 3.463272 3.305811 3.524646 21 C 3.609299 3.471219 3.160658 3.092344 4.103527 22 H 4.662888 4.591828 4.248067 4.078111 5.175817 23 H 3.306795 3.463781 2.986719 2.399747 4.324475 6 7 8 9 10 6 H 0.000000 7 O 3.383381 0.000000 8 O 4.566951 2.241548 0.000000 9 O 2.929407 2.241547 4.447050 0.000000 10 C 3.856492 3.959447 3.600706 5.045579 0.000000 11 C 3.302716 4.548092 4.511160 5.175589 1.345384 12 C 2.629305 4.548272 5.175550 4.511519 2.423842 13 C 2.667604 3.959882 5.045979 3.600983 2.809460 14 H 4.661263 4.390409 3.421432 5.827199 1.101874 15 H 3.813571 5.366756 5.065452 6.052439 2.140768 16 H 2.780853 5.366991 6.052267 5.066084 3.393026 17 H 2.813060 4.391084 5.827732 3.422039 3.907867 18 C 4.103281 3.399508 3.525540 4.381060 1.483204 19 H 5.175634 4.366307 4.296171 5.332904 2.108328 20 H 4.323966 2.684248 2.623810 4.121965 2.141198 21 C 3.554619 3.399880 4.381812 3.525251 2.544796 22 H 4.537279 4.366809 5.333744 4.296041 3.279413 23 H 3.524254 2.685043 4.123218 2.623349 3.312669 11 12 13 14 15 11 C 0.000000 12 C 1.446878 0.000000 13 C 2.423840 1.345384 0.000000 14 H 2.137920 3.436605 3.907869 0.000000 15 H 1.100138 2.186123 3.393026 2.501119 0.000000 16 H 2.186123 1.100138 2.140770 4.312451 2.466572 17 H 3.436603 2.137921 1.101874 5.003561 4.312454 18 C 2.488340 2.897250 2.544798 2.193496 3.494788 19 H 3.133179 3.614783 3.279524 2.538821 4.042020 20 H 3.285127 3.752610 3.312571 2.486910 4.214554 21 C 2.897237 2.488334 1.483204 3.525201 3.995959 22 H 3.614639 3.133090 2.108319 4.205115 4.677242 23 H 3.752705 3.285181 2.141202 4.190848 4.834479 16 17 18 19 20 16 H 0.000000 17 H 2.501122 0.000000 18 C 3.995972 3.525197 0.000000 19 H 4.677414 4.205229 1.126893 0.000000 20 H 4.834364 4.190725 1.125528 1.797216 0.000000 21 C 3.494784 2.193498 1.522036 2.165246 2.174379 22 H 4.041944 2.538882 2.165248 2.245942 2.887487 23 H 4.214598 2.486860 2.174377 2.887376 2.274000 21 22 23 21 C 0.000000 22 H 1.126894 0.000000 23 H 1.125526 1.797217 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1627375 0.8152910 0.6457921 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4439552386 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.803858855516E-01 A.U. after 12 cycles Convg = 0.4045D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.23D-03 Max=5.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.80D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.16D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.56D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.41D-07 Max=1.44D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002076213 0.000000912 -0.001375759 2 6 -0.004273159 0.000042969 -0.003582293 3 6 -0.004272563 -0.000042487 -0.003581509 4 6 -0.002076211 -0.000000843 -0.001375595 5 1 -0.000323070 0.000006545 -0.000269557 6 1 -0.000322927 -0.000006496 -0.000269371 7 8 -0.000742530 -0.000000063 0.000153019 8 8 -0.000739464 0.000028659 0.000040801 9 8 -0.000740650 -0.000028644 0.000039508 10 6 0.004565481 -0.000328627 0.002859968 11 6 0.000296861 -0.000072219 0.000246649 12 6 0.000297257 0.000072118 0.000246974 13 6 0.004565807 0.000328197 0.002859827 14 1 0.000684946 -0.000005985 0.000436283 15 1 -0.000067623 0.000007007 -0.000040573 16 1 -0.000067545 -0.000006995 -0.000040499 17 1 0.000684981 0.000005931 0.000436265 18 6 0.002214037 -0.000016594 0.001520708 19 1 -0.000073690 -0.000006044 0.000246784 20 1 0.000163188 0.000033757 -0.000159626 21 6 0.002213737 0.000016575 0.001520782 22 1 -0.000073741 0.000006263 0.000246840 23 1 0.000163089 -0.000033936 -0.000159626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565807 RMS 0.001480235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.24456 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442206 -1.137314 -0.281777 2 6 0 -0.449422 -0.676099 -1.300231 3 6 0 -0.449317 0.675956 -1.300306 4 6 0 -1.442005 1.137437 -0.281879 5 1 0 0.129336 -1.380091 -1.898831 6 1 0 0.129546 1.379792 -1.898986 7 8 0 -2.024569 0.000141 0.315614 8 8 0 -1.824787 -2.223382 0.114280 9 8 0 -1.824368 2.223609 0.114106 10 6 0 1.693005 -1.405738 0.300209 11 6 0 2.364443 -0.724108 -0.645030 12 6 0 2.364755 0.723074 -0.645453 13 6 0 1.693646 1.405542 0.299413 14 1 0 1.609078 -2.503897 0.266131 15 1 0 2.883965 -1.233964 -1.469930 16 1 0 2.884462 1.232223 -1.470674 17 1 0 1.610194 2.503717 0.264704 18 6 0 1.084621 -0.760624 1.489057 19 1 0 1.655272 -1.123082 2.390440 20 1 0 0.031210 -1.135356 1.620150 21 6 0 1.085058 0.761376 1.488671 22 1 0 1.656054 1.123966 2.389784 23 1 0 0.031883 1.136777 1.619730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495188 0.000000 3 C 2.304599 1.352055 0.000000 4 C 2.274752 2.304599 1.495189 0.000000 5 H 2.267939 1.090361 2.218198 3.379585 0.000000 6 H 3.379585 2.218198 1.090361 2.267939 2.759883 7 O 1.410612 2.355705 2.355704 1.410610 3.383506 8 O 1.217691 2.507300 3.507012 3.405667 2.929565 9 O 3.405668 3.507012 2.507300 1.217692 4.566785 10 C 3.200048 2.771963 3.388900 4.078585 2.698425 11 C 3.846201 2.889538 3.210422 4.252797 2.645380 12 C 4.252793 3.210297 2.889645 3.846467 3.315322 13 C 4.078905 3.388928 2.771947 3.200327 3.878027 14 H 3.387932 3.167295 4.099046 4.782127 2.853005 15 H 4.487405 3.384003 3.845430 5.074350 2.791647 16 H 5.074272 3.845195 3.384160 4.487821 3.820762 17 H 4.782562 4.099057 3.167262 3.388421 4.685914 18 C 3.108473 3.184425 3.492459 3.622526 3.574087 19 H 4.090882 4.272070 4.613831 4.673795 4.559867 20 H 2.405886 2.995088 3.469989 3.309633 3.528846 21 C 3.623062 3.492698 3.184336 3.108427 4.120007 22 H 4.674381 4.614052 4.272009 4.090958 5.195516 23 H 3.310613 3.470497 2.995083 2.405923 4.327170 6 7 8 9 10 6 H 0.000000 7 O 3.383505 0.000000 8 O 4.566785 2.241540 0.000000 9 O 2.929564 2.241539 4.446991 0.000000 10 C 3.878149 3.974555 3.616348 5.057540 0.000000 11 C 3.315655 4.550911 4.513759 5.177978 1.344962 12 C 2.645521 4.551092 5.177939 4.514121 2.424327 13 C 2.698154 3.974989 5.057938 3.616628 2.811280 14 H 4.686128 4.413167 3.448648 5.844739 1.101889 15 H 3.821339 5.367018 5.065670 6.052469 2.140394 16 H 2.791915 5.367255 6.052298 5.066305 3.393292 17 H 2.852557 4.413840 5.845270 3.449254 3.910493 18 C 4.119756 3.409222 3.534732 4.388434 1.483126 19 H 5.195325 4.371242 4.301439 5.337596 2.109593 20 H 4.326657 2.686521 2.626056 4.122376 2.139372 21 C 3.573746 3.409593 4.389183 3.534447 2.545275 22 H 4.559520 4.371744 5.338437 4.301310 3.281324 23 H 3.528450 2.687313 4.123623 2.625600 3.311321 11 12 13 14 15 11 C 0.000000 12 C 1.447182 0.000000 13 C 2.424325 1.344962 0.000000 14 H 2.137391 3.437350 3.910495 0.000000 15 H 1.100144 2.186170 3.393292 2.500395 0.000000 16 H 2.186170 1.100144 2.140395 4.312968 2.466187 17 H 3.437349 2.137391 1.101889 5.007615 4.312970 18 C 2.488695 2.897625 2.545277 2.193081 3.495325 19 H 3.142639 3.623300 3.281433 2.534063 4.052708 20 H 3.277825 3.745951 3.311223 2.489164 4.206724 21 C 2.897614 2.488690 1.483126 3.525792 3.996345 22 H 3.623160 3.142553 2.109585 4.203986 4.686683 23 H 3.746047 3.277880 2.139376 4.192169 4.827089 16 17 18 19 20 16 H 0.000000 17 H 2.500399 0.000000 18 C 3.996357 3.525789 0.000000 19 H 4.686850 4.204100 1.126725 0.000000 20 H 4.826973 4.192049 1.125737 1.797519 0.000000 21 C 3.495321 2.193083 1.522000 2.165529 2.173816 22 H 4.052634 2.534123 2.165530 2.247048 2.887384 23 H 4.206770 2.489114 2.173813 2.887274 2.272133 21 22 23 21 C 0.000000 22 H 1.126726 0.000000 23 H 1.125736 1.797520 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594548 0.8098548 0.6432692 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8865642699 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.813501883482E-01 A.U. after 12 cycles Convg = 0.4092D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.13D-03 Max=5.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.64D-04 Max=8.63D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.30D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.76D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.40D-07 Max=1.41D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.62D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001918565 -0.000000433 -0.001250254 2 6 -0.003975026 0.000032606 -0.003277718 3 6 -0.003974479 -0.000032154 -0.003277023 4 6 -0.001918541 0.000000521 -0.001250102 5 1 -0.000324068 0.000005396 -0.000270952 6 1 -0.000323942 -0.000005349 -0.000270796 7 8 -0.000771280 -0.000000046 0.000048025 8 8 -0.000776161 0.000039114 -0.000016595 9 8 -0.000777281 -0.000039073 -0.000017720 10 6 0.004161037 -0.000254481 0.002584849 11 6 0.000357152 -0.000061451 0.000297149 12 6 0.000357452 0.000061355 0.000297394 13 6 0.004161222 0.000254061 0.002584689 14 1 0.000614682 0.000003558 0.000387761 15 1 -0.000055243 0.000006097 -0.000030025 16 1 -0.000055179 -0.000006087 -0.000029965 17 1 0.000614698 -0.000003608 0.000387745 18 6 0.002178206 -0.000015210 0.001458313 19 1 -0.000042158 -0.000006311 0.000221756 20 1 0.000165923 0.000030346 -0.000128340 21 6 0.002177922 0.000015158 0.001458349 22 1 -0.000042202 0.000006500 0.000221797 23 1 0.000165835 -0.000030510 -0.000128339 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161222 RMS 0.001368870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.50988 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448617 -1.137283 -0.285933 2 6 0 -0.462782 -0.675919 -1.311249 3 6 0 -0.462676 0.675777 -1.311321 4 6 0 -1.448417 1.137406 -0.286034 5 1 0 0.116212 -1.379829 -1.909749 6 1 0 0.116428 1.379532 -1.909899 7 8 0 -2.026635 0.000141 0.315679 8 8 0 -1.826868 -2.223325 0.114195 9 8 0 -1.826452 2.223552 0.114018 10 6 0 1.706788 -1.406499 0.308880 11 6 0 2.365879 -0.724236 -0.644046 12 6 0 2.366192 0.723200 -0.644469 13 6 0 1.707429 1.406302 0.308084 14 1 0 1.632983 -2.505576 0.281291 15 1 0 2.882085 -1.233788 -1.471218 16 1 0 2.882584 1.232047 -1.471959 17 1 0 1.634101 2.505394 0.279863 18 6 0 1.092140 -0.760609 1.493984 19 1 0 1.654678 -1.123640 2.400014 20 1 0 0.037041 -1.134452 1.615487 21 6 0 1.092576 0.761361 1.493598 22 1 0 1.655459 1.124532 2.399359 23 1 0 0.037710 1.135867 1.615067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495326 0.000000 3 C 2.304493 1.351696 0.000000 4 C 2.274689 2.304493 1.495326 0.000000 5 H 2.268105 1.090379 2.217824 3.379495 0.000000 6 H 3.379495 2.217824 1.090379 2.268105 2.759361 7 O 1.410594 2.355756 2.355756 1.410592 3.383585 8 O 1.217647 2.507406 3.506838 3.405572 2.929744 9 O 3.405574 3.506838 2.507406 1.217648 4.566611 10 C 3.222244 2.804568 3.415772 4.096424 2.730011 11 C 3.853470 2.906685 3.225835 4.259429 2.663232 12 C 4.259426 3.225713 2.906791 3.853736 3.329576 13 C 4.096743 3.415802 2.804549 3.222521 3.900420 14 H 3.419098 3.205630 4.129069 4.805019 2.892847 15 H 4.491012 3.394841 3.854793 5.077447 2.804227 16 H 5.077369 3.854561 3.394997 4.491430 3.829669 17 H 4.805452 4.129081 3.205594 3.419582 4.710981 18 C 3.124969 3.208471 3.514312 3.636667 3.594616 19 H 4.104259 4.296227 4.636281 4.685764 4.583293 20 H 2.413003 3.004306 3.477478 3.314167 3.534652 21 C 3.637202 3.514552 3.208380 3.124923 4.137723 22 H 4.686351 4.636506 4.296164 4.104333 5.216275 23 H 3.315144 3.477986 3.004299 2.413039 4.331191 6 7 8 9 10 6 H 0.000000 7 O 3.383584 0.000000 8 O 4.566611 2.241495 0.000000 9 O 2.929742 2.241495 4.446877 0.000000 10 C 3.900538 3.989628 3.632056 5.069421 0.000000 11 C 3.329902 4.554116 4.516783 5.180710 1.344602 12 C 2.663366 4.554298 5.180669 4.517147 2.424729 13 C 2.729734 3.990061 5.069816 3.632337 2.812801 14 H 4.711191 4.435382 3.475365 5.861768 1.101898 15 H 3.830240 5.367599 5.066256 6.052809 2.140071 16 H 2.804490 5.367837 6.052637 5.066895 3.393495 17 H 2.892395 4.436053 5.862298 3.475969 3.912676 18 C 4.137466 3.419634 3.544568 4.396328 1.483049 19 H 5.216074 4.377146 4.307602 5.343009 2.110821 20 H 4.330677 2.689900 2.629387 4.123494 2.137588 21 C 3.594271 3.420004 4.397073 3.544286 2.545669 22 H 4.582941 4.377648 5.343849 4.307474 3.283116 23 H 3.534254 2.690688 4.124735 2.628936 3.309920 11 12 13 14 15 11 C 0.000000 12 C 1.447436 0.000000 13 C 2.424726 1.344601 0.000000 14 H 2.136951 3.437968 3.912678 0.000000 15 H 1.100148 2.186198 3.393495 2.499798 0.000000 16 H 2.186198 1.100148 2.140072 4.313376 2.465835 17 H 3.437967 2.136951 1.101898 5.010971 4.313378 18 C 2.488957 2.897909 2.545671 2.192726 3.495743 19 H 3.151449 3.631246 3.283224 2.529665 4.062646 20 H 3.270666 3.739414 3.309823 2.491403 4.199034 21 C 2.897899 2.488952 1.483049 3.526274 3.996635 22 H 3.631109 3.151365 2.110812 4.202904 4.695493 23 H 3.739512 3.270722 2.137593 4.193324 4.819843 16 17 18 19 20 16 H 0.000000 17 H 2.499801 0.000000 18 C 3.996646 3.526271 0.000000 19 H 4.695656 4.203018 1.126558 0.000000 20 H 4.819725 4.193206 1.125947 1.797874 0.000000 21 C 3.495740 2.192727 1.521970 2.165821 2.173274 22 H 4.062573 2.529724 2.165823 2.248172 2.887342 23 H 4.199082 2.491353 2.173271 2.887231 2.270320 21 22 23 21 C 0.000000 22 H 1.126559 0.000000 23 H 1.125945 1.797876 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562589 0.8043305 0.6406708 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3228113690 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.822415882119E-01 A.U. after 12 cycles Convg = 0.3479D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.03D-03 Max=4.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.49D-04 Max=8.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.35D-06 Max=4.79D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=1.17D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.39D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.60D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001777333 -0.000000768 -0.001139386 2 6 -0.003710477 0.000024418 -0.003011364 3 6 -0.003709986 -0.000023993 -0.003010762 4 6 -0.001777301 0.000000869 -0.001139250 5 1 -0.000322955 0.000004375 -0.000268841 6 1 -0.000322846 -0.000004330 -0.000268713 7 8 -0.000777807 -0.000000029 -0.000020656 8 8 -0.000794893 0.000044783 -0.000063056 9 8 -0.000795929 -0.000044724 -0.000064022 10 6 0.003792023 -0.000194370 0.002335393 11 6 0.000419485 -0.000052287 0.000343389 12 6 0.000419693 0.000052194 0.000343562 13 6 0.003792096 0.000193967 0.002335222 14 1 0.000550384 0.000010015 0.000343678 15 1 -0.000043022 0.000005347 -0.000020371 16 1 -0.000042974 -0.000005339 -0.000020325 17 1 0.000550384 -0.000010062 0.000343662 18 6 0.002125795 -0.000013686 0.001392341 19 1 -0.000015843 -0.000006447 0.000199648 20 1 0.000165969 0.000027174 -0.000101089 21 6 0.002125529 0.000013605 0.001392349 22 1 -0.000015881 0.000006610 0.000199679 23 1 0.000165890 -0.000027321 -0.000101087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792096 RMS 0.001268743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.77520 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455039 -1.137253 -0.290021 2 6 0 -0.476266 -0.675762 -1.322204 3 6 0 -0.476157 0.675622 -1.322274 4 6 0 -1.454839 1.137377 -0.290122 5 1 0 0.102127 -1.379580 -1.921422 6 1 0 0.102347 1.379286 -1.921566 7 8 0 -2.028855 0.000141 0.315599 8 8 0 -1.829144 -2.223248 0.113986 9 8 0 -1.828730 2.223476 0.113806 10 6 0 1.720339 -1.407126 0.317347 11 6 0 2.367660 -0.724341 -0.642813 12 6 0 2.367974 0.723306 -0.643236 13 6 0 1.720981 1.406928 0.316550 14 1 0 1.656075 -2.506941 0.295800 15 1 0 2.880600 -1.233626 -1.472181 16 1 0 2.881101 1.231885 -1.472920 17 1 0 1.657193 2.506757 0.294370 18 6 0 1.100030 -0.760596 1.499054 19 1 0 1.655023 -1.124202 2.409293 20 1 0 0.043408 -1.133578 1.611553 21 6 0 1.100465 0.761348 1.498668 22 1 0 1.655802 1.125100 2.408640 23 1 0 0.044073 1.134988 1.611133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495451 0.000000 3 C 2.304403 1.351384 0.000000 4 C 2.274631 2.304403 1.495451 0.000000 5 H 2.268250 1.090395 2.217487 3.379402 0.000000 6 H 3.379402 2.217487 1.090395 2.268250 2.758866 7 O 1.410569 2.355796 2.355795 1.410567 3.383634 8 O 1.217605 2.507515 3.506688 3.405468 2.929926 9 O 3.405470 3.506688 2.507515 1.217605 4.566440 10 C 3.244188 2.836916 3.442498 4.114034 2.762509 11 C 3.861087 2.924354 3.241738 4.266367 2.682689 12 C 4.266365 3.241618 2.924457 3.861352 3.345139 13 C 4.114352 3.442528 2.836894 3.244463 3.923498 14 H 3.449386 3.243152 4.158520 4.827230 2.932878 15 H 4.494948 3.406208 3.864650 5.080841 2.818339 16 H 5.080765 3.864420 3.406362 4.495366 3.839740 17 H 4.827661 4.158531 3.243112 3.449866 4.736199 18 C 3.141821 3.232863 3.536521 3.651138 3.616436 19 H 4.118125 4.320597 4.658958 4.698172 4.607798 20 H 2.421021 3.014396 3.485756 3.319390 3.542016 21 C 3.651671 3.536762 3.232770 3.141775 4.156594 22 H 4.698760 4.659186 4.320532 4.118198 5.238012 23 H 3.320362 3.486263 3.014388 2.421057 4.336516 6 7 8 9 10 6 H 0.000000 7 O 3.383632 0.000000 8 O 4.566440 2.241426 0.000000 9 O 2.929924 2.241426 4.446724 0.000000 10 C 3.923611 4.004605 3.647772 5.081200 0.000000 11 C 3.345460 4.557716 4.520247 5.183801 1.344294 12 C 2.682817 4.557898 5.183759 4.520614 2.425054 13 C 2.762228 4.005037 5.081593 3.648055 2.814054 14 H 4.736406 4.456968 3.501469 5.878251 1.101902 15 H 3.840305 5.368527 5.067244 6.053486 2.139793 16 H 2.818596 5.368767 6.053314 5.067885 3.393641 17 H 2.932424 4.457637 5.878778 3.502072 3.914460 18 C 4.156333 3.430628 3.554972 4.404683 1.482975 19 H 5.237804 4.383908 4.314597 5.349087 2.112002 20 H 4.335999 2.694269 2.633730 4.125283 2.135860 21 C 3.616087 3.430996 4.405425 3.554693 2.545986 22 H 4.607442 4.384410 5.349927 4.314470 3.284789 23 H 3.541616 2.695054 4.126517 2.633284 3.308488 11 12 13 14 15 11 C 0.000000 12 C 1.447647 0.000000 13 C 2.425052 1.344294 0.000000 14 H 2.136589 3.438471 3.914462 0.000000 15 H 1.100149 2.186211 3.393640 2.499310 0.000000 16 H 2.186211 1.100149 2.139794 4.313685 2.465511 17 H 3.438470 2.136589 1.101901 5.013698 4.313686 18 C 2.489135 2.898111 2.545988 2.192424 3.496058 19 H 3.159604 3.638615 3.284896 2.525633 4.071837 20 H 3.263708 3.733054 3.308391 2.493597 4.191549 21 C 2.898103 2.489131 1.482975 3.526657 3.996841 22 H 3.638481 3.159521 2.111993 4.201882 4.703667 23 H 3.733154 3.263767 2.135864 4.194317 4.812799 16 17 18 19 20 16 H 0.000000 17 H 2.499312 0.000000 18 C 3.996851 3.526654 0.000000 19 H 4.703827 4.201996 1.126393 0.000000 20 H 4.812680 4.194200 1.126154 1.798271 0.000000 21 C 3.496055 2.192426 1.521945 2.166119 2.172754 22 H 4.071764 2.525691 2.166121 2.249302 2.887350 23 H 4.191598 2.493546 2.172751 2.887240 2.268566 21 22 23 21 C 0.000000 22 H 1.126394 0.000000 23 H 1.126152 1.798273 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531486 0.7987324 0.6380009 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7535591768 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.830672660213E-01 A.U. after 12 cycles Convg = 0.3216D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.95D-03 Max=4.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.34D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.84D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.68D-06 Max=5.26D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.59D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001649748 -0.000000505 -0.001040714 2 6 -0.003474743 0.000017881 -0.002777200 3 6 -0.003474317 -0.000017482 -0.002776690 4 6 -0.001649716 0.000000617 -0.001040602 5 1 -0.000320107 0.000003591 -0.000263942 6 1 -0.000320016 -0.000003547 -0.000263841 7 8 -0.000764394 -0.000000016 -0.000059927 8 8 -0.000798612 0.000046964 -0.000099318 9 8 -0.000799549 -0.000046892 -0.000100137 10 6 0.003453689 -0.000146077 0.002108607 11 6 0.000483309 -0.000044232 0.000385175 12 6 0.000483435 0.000044138 0.000385284 13 6 0.003453669 0.000145694 0.002108429 14 1 0.000491537 0.000014000 0.000303706 15 1 -0.000030738 0.000004698 -0.000011438 16 1 -0.000030703 -0.000004691 -0.000011403 17 1 0.000491526 -0.000014043 0.000303690 18 6 0.002058380 -0.000012099 0.001322717 19 1 0.000005790 -0.000006440 0.000179919 20 1 0.000163744 0.000024204 -0.000077482 21 6 0.002058135 0.000011998 0.001322704 22 1 0.000005758 0.000006578 0.000179942 23 1 0.000163673 -0.000024338 -0.000077480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474743 RMS 0.001177956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.04051 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461474 -1.137225 -0.294044 2 6 0 -0.489894 -0.675624 -1.333117 3 6 0 -0.489784 0.675486 -1.333186 4 6 0 -1.461273 1.137349 -0.294145 5 1 0 0.087123 -1.379360 -1.933780 6 1 0 0.087347 1.379067 -1.933919 7 8 0 -2.031178 0.000141 0.315431 8 8 0 -1.831586 -2.223159 0.113664 9 8 0 -1.831175 2.223387 0.113482 10 6 0 1.733634 -1.407634 0.325590 11 6 0 2.369833 -0.724428 -0.641315 12 6 0 2.370146 0.723392 -0.641737 13 6 0 1.734275 1.407434 0.324792 14 1 0 1.678285 -2.508027 0.309621 15 1 0 2.879589 -1.233477 -1.472786 16 1 0 2.880091 1.231735 -1.473523 17 1 0 1.679403 2.507841 0.308188 18 6 0 1.108234 -0.760586 1.504236 19 1 0 1.656250 -1.124759 2.418269 20 1 0 0.050242 -1.132739 1.608335 21 6 0 1.108668 0.761338 1.503850 22 1 0 1.657029 1.125663 2.417616 23 1 0 0.050905 1.134143 1.607916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495565 0.000000 3 C 2.304325 1.351110 0.000000 4 C 2.274574 2.304325 1.495565 0.000000 5 H 2.268373 1.090407 2.217189 3.379314 0.000000 6 H 3.379314 2.217189 1.090407 2.268372 2.758427 7 O 1.410540 2.355828 2.355828 1.410538 3.383662 8 O 1.217564 2.507624 3.506558 3.405357 2.930097 9 O 3.405359 3.506558 2.507623 1.217565 4.566282 10 C 3.265851 2.869011 3.469079 4.131398 2.795809 11 C 3.869096 2.942619 3.258197 4.273654 2.703731 12 C 4.273652 3.258080 2.942719 3.869362 3.362014 13 C 4.131714 3.469110 2.868985 3.266123 3.947211 14 H 3.478735 3.279831 4.187373 4.848725 2.972966 15 H 4.499280 3.418204 3.875087 5.084594 2.834018 16 H 5.084518 3.874859 3.418357 4.499698 3.851016 17 H 4.849154 4.187384 3.279787 3.479210 4.761524 18 C 3.158966 3.257576 3.559062 3.665883 3.639436 19 H 4.132433 4.345176 4.681853 4.710974 4.633283 20 H 2.429888 3.025367 3.494832 3.325269 3.550882 21 C 3.666414 3.559304 3.257482 3.158919 4.176534 22 H 4.711563 4.682085 4.345110 4.132505 5.260646 23 H 3.326237 3.495339 3.025358 2.429923 4.343111 6 7 8 9 10 6 H 0.000000 7 O 3.383661 0.000000 8 O 4.566283 2.241341 0.000000 9 O 2.930094 2.241341 4.446547 0.000000 10 C 3.947321 4.019421 3.663439 5.092855 0.000000 11 C 3.362329 4.561717 4.524169 5.187273 1.344033 12 C 2.703852 4.561899 5.187230 4.524538 2.425313 13 C 2.795523 4.019851 5.093245 3.663723 2.815069 14 H 4.761728 4.477841 3.526860 5.894155 1.101900 15 H 3.851577 5.369838 5.068674 6.054539 2.139556 16 H 2.834270 5.370079 6.054367 5.069318 3.393736 17 H 2.972510 4.478507 5.894680 3.527461 3.915890 18 C 4.176270 3.442074 3.565859 4.413436 1.482903 19 H 5.260431 4.391407 4.322347 5.355768 2.113129 20 H 4.342593 2.699506 2.639003 4.127699 2.134200 21 C 3.639085 3.442441 4.414174 3.565584 2.546236 22 H 4.632923 4.391908 5.356607 4.322221 3.286341 23 H 3.550480 2.700287 4.128927 2.638562 3.307048 11 12 13 14 15 11 C 0.000000 12 C 1.447821 0.000000 13 C 2.425311 1.344032 0.000000 14 H 2.136292 3.438870 3.915891 0.000000 15 H 1.100148 2.186209 3.393735 2.498916 0.000000 16 H 2.186209 1.100148 2.139556 4.313904 2.465212 17 H 3.438868 2.136292 1.101899 5.015869 4.313905 18 C 2.489242 2.898243 2.546238 2.192171 3.496281 19 H 3.167099 3.645400 3.286447 2.521967 4.080280 20 H 3.257014 3.726929 3.306951 2.495717 4.184335 21 C 2.898235 2.489238 1.482903 3.526953 3.996974 22 H 3.645269 3.167017 2.113120 4.200929 4.711202 23 H 3.727030 3.257075 2.134205 4.195157 4.806017 16 17 18 19 20 16 H 0.000000 17 H 2.498919 0.000000 18 C 3.996983 3.526951 0.000000 19 H 4.711358 4.201043 1.126233 0.000000 20 H 4.805896 4.195041 1.126357 1.798698 0.000000 21 C 3.496278 2.192172 1.521924 2.166418 2.172258 22 H 4.080209 2.522024 2.166420 2.250422 2.887400 23 H 4.184386 2.495666 2.172255 2.887289 2.266881 21 22 23 21 C 0.000000 22 H 1.126234 0.000000 23 H 1.126356 1.798700 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501231 0.7930747 0.6352638 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1797302221 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.838332590459E-01 A.U. after 12 cycles Convg = 0.2879D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.21D-04 Max=8.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.03D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.36D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=1.13D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.83D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001533581 0.000000091 -0.000952245 2 6 -0.003263885 0.000012616 -0.002570263 3 6 -0.003263526 -0.000012243 -0.002569846 4 6 -0.001533556 0.000000026 -0.000952156 5 1 -0.000315858 0.000003092 -0.000256910 6 1 -0.000315782 -0.000003050 -0.000256832 7 8 -0.000733872 -0.000000005 -0.000075966 8 8 -0.000790060 0.000046729 -0.000126211 9 8 -0.000790889 -0.000046648 -0.000126897 10 6 0.003142581 -0.000107813 0.001902196 11 6 0.000547852 -0.000036985 0.000422415 12 6 0.000547906 0.000036893 0.000422473 13 6 0.003142495 0.000107451 0.001902017 14 1 0.000437705 0.000016020 0.000267552 15 1 -0.000018312 0.000004117 -0.000003138 16 1 -0.000018292 -0.000004112 -0.000003114 17 1 0.000437684 -0.000016059 0.000267536 18 6 0.001977985 -0.000010516 0.001249729 19 1 0.000023234 -0.000006289 0.000162167 20 1 0.000159633 0.000021405 -0.000057200 21 6 0.001977758 0.000010398 0.001249706 22 1 0.000023208 0.000006406 0.000162184 23 1 0.000159570 -0.000021524 -0.000057197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263885 RMS 0.001095120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30583 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467921 -1.137196 -0.298004 2 6 0 -0.503691 -0.675503 -1.344012 3 6 0 -0.503580 0.675366 -1.344079 4 6 0 -1.467721 1.137321 -0.298104 5 1 0 0.071241 -1.379177 -1.946758 6 1 0 0.071469 1.378886 -1.946894 7 8 0 -2.033556 0.000141 0.315229 8 8 0 -1.834168 -2.223064 0.113242 9 8 0 -1.833760 2.223292 0.113058 10 6 0 1.746648 -1.408038 0.333594 11 6 0 2.372442 -0.724499 -0.639535 12 6 0 2.372756 0.723463 -0.639957 13 6 0 1.747289 1.407837 0.332796 14 1 0 1.699556 -2.508872 0.322724 15 1 0 2.879137 -1.233339 -1.472999 16 1 0 2.879639 1.231598 -1.473736 17 1 0 1.700673 2.508684 0.321290 18 6 0 1.116689 -0.760578 1.509496 19 1 0 1.658297 -1.125303 2.426932 20 1 0 0.057473 -1.131938 1.605811 21 6 0 1.117123 0.761329 1.509109 22 1 0 1.659075 1.126213 2.426280 23 1 0 0.058132 1.133337 1.605392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495671 0.000000 3 C 2.304259 1.350869 0.000000 4 C 2.274518 2.304259 1.495671 0.000000 5 H 2.268472 1.090416 2.216932 3.379235 0.000000 6 H 3.379235 2.216933 1.090416 2.268472 2.758063 7 O 1.410508 2.355856 2.355856 1.410506 3.383677 8 O 1.217526 2.507728 3.506443 3.405243 2.930244 9 O 3.405244 3.506443 2.507728 1.217526 4.566142 10 C 3.287207 2.900862 3.495524 4.148502 2.829811 11 C 3.877544 2.961559 3.275287 4.281332 2.726345 12 C 4.281329 3.275171 2.961656 3.877809 3.380206 13 C 4.148816 3.495554 2.900833 3.287476 3.971517 14 H 3.507094 3.315652 4.215615 4.869476 3.013000 15 H 4.504083 3.430939 3.886200 5.088770 2.851314 16 H 5.088695 3.885973 3.431090 4.504502 3.863547 17 H 4.869903 4.215626 3.315605 3.507564 4.786915 18 C 3.176336 3.282587 3.581912 3.680844 3.663512 19 H 4.147127 4.369958 4.704959 4.724117 4.659653 20 H 2.439543 3.037219 3.504708 3.331764 3.561189 21 C 3.681373 3.582154 3.282491 3.176288 4.197458 22 H 4.724706 4.705193 4.369891 4.147197 5.284095 23 H 3.332728 3.505215 3.037208 2.439578 4.350939 6 7 8 9 10 6 H 0.000000 7 O 3.383676 0.000000 8 O 4.566142 2.241248 0.000000 9 O 2.930242 2.241248 4.446356 0.000000 10 C 3.971624 4.034011 3.679004 5.104362 0.000000 11 C 3.380517 4.566124 4.528569 5.191146 1.343810 12 C 2.726460 4.566306 5.191102 4.528939 2.425512 13 C 2.829522 4.034440 5.104751 3.679288 2.815875 14 H 4.787118 4.497924 3.551447 5.909455 1.101894 15 H 3.864104 5.371571 5.070597 6.056011 2.139353 16 H 2.851560 5.371812 6.055838 5.071243 3.393787 17 H 3.012542 4.498587 5.909977 3.552045 3.917011 18 C 4.197192 3.453840 3.577143 4.422518 1.482834 19 H 5.283875 4.399510 4.330768 5.362980 2.114192 20 H 4.350419 2.705477 2.645113 4.130695 2.132623 21 C 3.663158 3.454205 4.423253 3.576870 2.546427 22 H 4.659290 4.400011 5.363818 4.330643 3.287770 23 H 3.560787 2.706254 4.131917 2.644677 3.305623 11 12 13 14 15 11 C 0.000000 12 C 1.447962 0.000000 13 C 2.425510 1.343809 0.000000 14 H 2.136049 3.439178 3.917013 0.000000 15 H 1.100145 2.186197 3.393786 2.498603 0.000000 16 H 2.186197 1.100145 2.139353 4.314045 2.464938 17 H 3.439176 2.136049 1.101894 5.017556 4.314046 18 C 2.489287 2.898314 2.546429 2.191961 3.496427 19 H 3.173936 3.651601 3.287875 2.518661 4.087980 20 H 3.250641 3.721091 3.305526 2.497738 4.177456 21 C 2.898308 2.489284 1.482834 3.527173 3.997045 22 H 3.651473 3.173855 2.114183 4.200051 4.718095 23 H 3.721194 3.250703 2.132628 4.195855 4.799554 16 17 18 19 20 16 H 0.000000 17 H 2.498605 0.000000 18 C 3.997052 3.527172 0.000000 19 H 4.718248 4.200164 1.126078 0.000000 20 H 4.799431 4.195740 1.126554 1.799144 0.000000 21 C 3.496424 2.191961 1.521907 2.166713 2.171789 22 H 4.087910 2.518718 2.166716 2.251516 2.887481 23 H 4.177510 2.497686 2.171786 2.887371 2.265275 21 22 23 21 C 0.000000 22 H 1.126079 0.000000 23 H 1.126553 1.799146 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1471815 0.7873709 0.6324642 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6022144943 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.845448994078E-01 A.U. after 12 cycles Convg = 0.2690D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.80D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.08D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.03D-06 Max=5.78D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.34D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.54D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427123 0.000000844 -0.000872434 2 6 -0.003074668 0.000008334 -0.002386497 3 6 -0.003074379 -0.000007984 -0.002386168 4 6 -0.001427106 -0.000000724 -0.000872371 5 1 -0.000310514 0.000002889 -0.000248323 6 1 -0.000310454 -0.000002849 -0.000248265 7 8 -0.000689312 0.000000004 -0.000074184 8 8 -0.000771678 0.000044943 -0.000144638 9 8 -0.000772397 -0.000044856 -0.000145207 10 6 0.002856324 -0.000078023 0.001714411 11 6 0.000612159 -0.000030385 0.000455093 12 6 0.000612155 0.000030292 0.000455112 13 6 0.002856182 0.000077685 0.001714233 14 1 0.000388550 0.000016525 0.000234965 15 1 -0.000005796 0.000003586 0.000004554 16 1 -0.000005788 -0.000003583 0.000004569 17 1 0.000388523 -0.000016560 0.000234949 18 6 0.001886869 -0.000008998 0.001173995 19 1 0.000036933 -0.000006004 0.000146092 20 1 0.000154004 0.000018771 -0.000039980 21 6 0.001886662 0.000008867 0.001173967 22 1 0.000036910 0.000006103 0.000146104 23 1 0.000153948 -0.000018877 -0.000039977 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074668 RMS 0.001019257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.57115 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474379 -1.137167 -0.301900 2 6 0 -0.517681 -0.675396 -1.354907 3 6 0 -0.517568 0.675260 -1.354972 4 6 0 -1.474178 1.137293 -0.302000 5 1 0 0.054518 -1.379036 -1.960298 6 1 0 0.054748 1.378747 -1.960430 7 8 0 -2.035935 0.000141 0.315044 8 8 0 -1.836864 -2.222966 0.112736 9 8 0 -1.836458 2.223194 0.112550 10 6 0 1.759359 -1.408353 0.341346 11 6 0 2.375533 -0.724556 -0.637462 12 6 0 2.375847 0.723519 -0.637884 13 6 0 1.759999 1.408150 0.340546 14 1 0 1.719837 -2.509511 0.335092 15 1 0 2.879332 -1.233213 -1.472786 16 1 0 2.879835 1.231472 -1.473522 17 1 0 1.720953 2.509321 0.333656 18 6 0 1.125330 -0.760571 1.514796 19 1 0 1.661090 -1.125826 2.435271 20 1 0 0.065024 -1.131183 1.603948 21 6 0 1.125762 0.761322 1.514410 22 1 0 1.661867 1.126742 2.434620 23 1 0 0.065680 1.132577 1.603529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495770 0.000000 3 C 2.304201 1.350656 0.000000 4 C 2.274460 2.304201 1.495770 0.000000 5 H 2.268548 1.090421 2.216717 3.379168 0.000000 6 H 3.379168 2.216717 1.090421 2.268547 2.757783 7 O 1.410473 2.355883 2.355882 1.410471 3.383682 8 O 1.217488 2.507826 3.506341 3.405127 2.930361 9 O 3.405128 3.506341 2.507826 1.217489 4.566021 10 C 3.308228 2.932475 3.521837 4.165330 2.864421 11 C 3.886473 2.981247 3.293075 4.289440 2.750519 12 C 4.289438 3.292961 2.981341 3.886737 3.399719 13 C 4.165643 3.521868 2.932443 3.308494 3.996368 14 H 3.534417 3.350606 4.243238 4.889458 3.052880 15 H 4.509435 3.444525 3.898087 5.093436 2.870281 16 H 5.093361 3.897862 3.444674 4.509852 3.877386 17 H 4.889883 4.243247 3.350555 3.534881 4.812333 18 C 3.193853 3.307860 3.605038 3.695955 3.688552 19 H 4.162139 4.394927 4.728256 4.737539 4.686813 20 H 2.449910 3.049936 3.515375 3.338827 3.572869 21 C 3.696482 3.605280 3.307763 3.193805 4.219276 22 H 4.738129 4.728493 4.394858 4.162209 5.308276 23 H 3.339787 3.515881 3.049926 2.449945 4.359953 6 7 8 9 10 6 H 0.000000 7 O 3.383681 0.000000 8 O 4.566021 2.241152 0.000000 9 O 2.930358 2.241152 4.446160 0.000000 10 C 3.996474 4.048309 3.694412 5.115700 0.000000 11 C 3.400026 4.570942 4.533467 5.195442 1.343620 12 C 2.750628 4.571123 5.195396 4.533838 2.425660 13 C 2.864130 4.048735 5.116085 3.694696 2.816503 14 H 4.812535 4.517143 3.575146 5.924125 1.101885 15 H 3.877939 5.373765 5.073066 6.057947 2.139179 16 H 2.870521 5.374006 6.057772 5.073712 3.393801 17 H 3.052420 4.517803 5.924644 3.575742 3.917870 18 C 4.219008 3.465788 3.588727 4.431855 1.482768 19 H 5.308052 4.408079 4.339766 5.370643 2.115184 20 H 4.359432 2.712046 2.651958 4.134217 2.131140 21 C 3.688198 3.466151 4.432586 3.588458 2.546569 22 H 4.686449 4.408579 5.371481 4.339642 3.289074 23 H 3.572468 2.712820 4.135433 2.651527 3.304236 11 12 13 14 15 11 C 0.000000 12 C 1.448075 0.000000 13 C 2.425659 1.343620 0.000000 14 H 2.135852 3.439406 3.917871 0.000000 15 H 1.100141 2.186175 3.393800 2.498357 0.000000 16 H 2.186175 1.100141 2.139180 4.314120 2.464685 17 H 3.439405 2.135852 1.101884 5.018833 4.314120 18 C 2.489281 2.898335 2.546570 2.191787 3.496507 19 H 3.180116 3.657217 3.289178 2.515709 4.094943 20 H 3.244645 3.715593 3.304139 2.499638 4.170975 21 C 2.898330 2.489279 1.482767 3.527331 3.997064 22 H 3.657091 3.180037 2.115175 4.199252 4.724344 23 H 3.715697 3.244708 2.131146 4.196424 4.793466 16 17 18 19 20 16 H 0.000000 17 H 2.498359 0.000000 18 C 3.997070 3.527330 0.000000 19 H 4.724495 4.199365 1.125932 0.000000 20 H 4.793341 4.196310 1.126743 1.799598 0.000000 21 C 3.496505 2.191788 1.521893 2.167000 2.171349 22 H 4.094873 2.515764 2.167002 2.252568 2.887585 23 H 4.171030 2.499587 2.171345 2.887475 2.263760 21 22 23 21 C 0.000000 22 H 1.125933 0.000000 23 H 1.126741 1.799599 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443235 0.7816351 0.6296073 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0220484966 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.852068621743E-01 A.U. after 12 cycles Convg = 0.2608D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.74D-03 Max=4.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.96D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.11D-06 Max=5.91D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.33D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001329128 0.000001645 -0.000800135 2 6 -0.002904526 0.000004827 -0.002222679 3 6 -0.002904298 -0.000004498 -0.002222427 4 6 -0.001329120 -0.000001523 -0.000800097 5 1 -0.000304364 0.000002974 -0.000238679 6 1 -0.000304318 -0.000002935 -0.000238636 7 8 -0.000633811 0.000000011 -0.000059250 8 8 -0.000745596 0.000042257 -0.000155565 9 8 -0.000746206 -0.000042168 -0.000156029 10 6 0.002593420 -0.000055319 0.001543992 11 6 0.000675092 -0.000024355 0.000483199 12 6 0.000675036 0.000024261 0.000483185 13 6 0.002593241 0.000055006 0.001543820 14 1 0.000343840 0.000015899 0.000205747 15 1 0.000006687 0.000003094 0.000011634 16 1 0.000006685 -0.000003092 0.000011643 17 1 0.000343807 -0.000015930 0.000205731 18 6 0.001787438 -0.000007583 0.001096399 19 1 0.000047280 -0.000005607 0.000131494 20 1 0.000147189 0.000016309 -0.000025611 21 6 0.001787251 0.000007444 0.001096368 22 1 0.000047262 0.000005689 0.000131501 23 1 0.000147140 -0.000016404 -0.000025606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904526 RMS 0.000949728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.83648 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480843 -1.137137 -0.305732 2 6 0 -0.531884 -0.675301 -1.365819 3 6 0 -0.531770 0.675167 -1.365883 4 6 0 -1.480643 1.137264 -0.305832 5 1 0 0.036986 -1.378938 -1.974346 6 1 0 0.037219 1.378651 -1.974475 7 8 0 -2.038265 0.000141 0.314924 8 8 0 -1.839646 -2.222870 0.112164 9 8 0 -1.839242 2.223098 0.111976 10 6 0 1.771747 -1.408593 0.348833 11 6 0 2.379150 -0.724601 -0.635086 12 6 0 2.379463 0.723563 -0.635507 13 6 0 1.772386 1.408389 0.348033 14 1 0 1.739091 -2.509980 0.346712 15 1 0 2.880264 -1.233097 -1.472114 16 1 0 2.880766 1.231355 -1.472849 17 1 0 1.740206 2.509787 0.345274 18 6 0 1.134089 -0.760566 1.520099 19 1 0 1.664544 -1.126321 2.443277 20 1 0 0.072819 -1.130477 1.602702 21 6 0 1.134520 0.761316 1.519713 22 1 0 1.665320 1.127242 2.442626 23 1 0 0.073472 1.131866 1.602283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495862 0.000000 3 C 2.304150 1.350467 0.000000 4 C 2.274401 2.304150 1.495862 0.000000 5 H 2.268600 1.090423 2.216542 3.379113 0.000000 6 H 3.379113 2.216542 1.090423 2.268599 2.757589 7 O 1.410438 2.355908 2.355908 1.410436 3.383679 8 O 1.217453 2.507917 3.506248 3.405011 2.930442 9 O 3.405012 3.506249 2.507916 1.217454 4.565921 10 C 3.328887 2.963860 3.548027 4.181867 2.899558 11 C 3.895921 3.001752 3.311626 4.298016 2.776239 12 C 4.298014 3.311512 3.001844 3.896184 3.420555 13 C 4.182178 3.548057 2.963825 3.329151 4.021722 14 H 3.560668 3.384691 4.270240 4.908653 3.092527 15 H 4.515408 3.459073 3.910847 5.098659 2.890974 16 H 5.098583 3.910623 3.459218 4.515824 3.892584 17 H 4.909075 4.270247 3.384636 3.561127 4.837745 18 C 3.211438 3.333355 3.628403 3.711146 3.714453 19 H 4.177395 4.420060 4.751721 4.751170 4.714674 20 H 2.460900 3.063489 3.526808 3.346400 3.585845 21 C 3.711670 3.628645 3.333258 3.211390 4.241900 22 H 4.751760 4.751959 4.419991 4.177464 5.333109 23 H 3.347356 3.527313 3.063479 2.460935 4.370096 6 7 8 9 10 6 H 0.000000 7 O 3.383678 0.000000 8 O 4.565921 2.241057 0.000000 9 O 2.930439 2.241057 4.445968 0.000000 10 C 4.021826 4.062250 3.709612 5.126843 0.000000 11 C 3.420859 4.576169 4.538880 5.200179 1.343458 12 C 2.776344 4.576350 5.200131 4.539252 2.425765 13 C 2.899265 4.062674 5.127226 3.709897 2.816982 14 H 4.837947 4.535431 3.597888 5.938147 1.101873 15 H 3.893135 5.376458 5.076134 6.060392 2.139032 16 H 2.891209 5.376699 6.060217 5.076781 3.393785 17 H 3.092066 4.536087 5.938663 3.598480 3.918509 18 C 4.241630 3.477779 3.600515 4.441369 1.482704 19 H 5.332880 4.416967 4.349236 5.378670 2.116096 20 H 4.369575 2.719070 2.659426 4.138201 2.129763 21 C 3.714098 3.478141 4.442096 3.600248 2.546669 22 H 4.714309 4.417467 5.379506 4.349113 3.290251 23 H 3.585445 2.719840 4.139411 2.658999 3.302909 11 12 13 14 15 11 C 0.000000 12 C 1.448164 0.000000 13 C 2.425763 1.343458 0.000000 14 H 2.135692 3.439568 3.918510 0.000000 15 H 1.100136 2.186145 3.393784 2.498166 0.000000 16 H 2.186145 1.100136 2.139032 4.314141 2.464452 17 H 3.439567 2.135692 1.101872 5.019768 4.314141 18 C 2.489236 2.898316 2.546670 2.191646 3.496534 19 H 3.185649 3.662253 3.290355 2.513096 4.101178 20 H 3.239072 3.710479 3.302811 2.501399 4.164945 21 C 2.898312 2.489233 1.482704 3.527437 3.997040 22 H 3.662128 3.185571 2.116088 4.198533 4.729955 23 H 3.710584 3.239137 2.129769 4.196878 4.787801 16 17 18 19 20 16 H 0.000000 17 H 2.498167 0.000000 18 C 3.997046 3.527436 0.000000 19 H 4.730104 4.198646 1.125796 0.000000 20 H 4.787675 4.196764 1.126921 1.800048 0.000000 21 C 3.496533 2.191647 1.521883 2.167273 2.170939 22 H 4.101109 2.513151 2.167275 2.253563 2.887703 23 H 4.165001 2.501347 2.170936 2.887593 2.262344 21 22 23 21 C 0.000000 22 H 1.125797 0.000000 23 H 1.126919 1.800050 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415489 0.7758816 0.6266992 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4403295755 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.858234964400E-01 A.U. after 12 cycles Convg = 0.2454D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.68D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.84D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.98D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.01D-06 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.32D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238722 0.000002452 -0.000734494 2 6 -0.002751383 0.000001906 -0.002076192 3 6 -0.002751208 -0.000001598 -0.002076004 4 6 -0.001238723 -0.000002330 -0.000734475 5 1 -0.000297659 0.000003319 -0.000228399 6 1 -0.000297625 -0.000003282 -0.000228369 7 8 -0.000570296 0.000000016 -0.000035199 8 8 -0.000713627 0.000039155 -0.000159994 9 8 -0.000714133 -0.000039065 -0.000160369 10 6 0.002352960 -0.000038434 0.001389963 11 6 0.000735396 -0.000018882 0.000506791 12 6 0.000735301 0.000018787 0.000506753 13 6 0.002352752 0.000038146 0.001389797 14 1 0.000303413 0.000014492 0.000179721 15 1 0.000018950 0.000002637 0.000018091 16 1 0.000018940 -0.000002636 0.000018094 17 1 0.000303377 -0.000014520 0.000179704 18 6 0.001682119 -0.000006303 0.001017977 19 1 0.000054635 -0.000005122 0.000118226 20 1 0.000139503 0.000014033 -0.000013903 21 6 0.001681951 0.000006157 0.001017948 22 1 0.000054620 0.000005190 0.000118231 23 1 0.000139460 -0.000014117 -0.000013897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751383 RMS 0.000886112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 6.10178 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487307 -1.137106 -0.309496 2 6 0 -0.546316 -0.675215 -1.376760 3 6 0 -0.546202 0.675083 -1.376824 4 6 0 -1.487106 1.137233 -0.309595 5 1 0 0.018682 -1.378882 -1.988848 6 1 0 0.018916 1.378597 -1.988976 7 8 0 -2.040496 0.000141 0.314910 8 8 0 -1.842487 -2.222777 0.111544 9 8 0 -1.842085 2.223006 0.111355 10 6 0 1.783795 -1.408771 0.356047 11 6 0 2.383326 -0.724635 -0.632401 12 6 0 2.383639 0.723597 -0.632822 13 6 0 1.784433 1.408566 0.355246 14 1 0 1.757290 -2.510310 0.357583 15 1 0 2.882010 -1.232990 -1.470957 16 1 0 2.882512 1.231248 -1.471692 17 1 0 1.758403 2.510116 0.356143 18 6 0 1.142894 -0.760563 1.525364 19 1 0 1.668564 -1.126782 2.450940 20 1 0 0.080777 -1.129826 1.602015 21 6 0 1.143324 0.761311 1.524978 22 1 0 1.669340 1.127706 2.450289 23 1 0 0.081428 1.131210 1.601596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495948 0.000000 3 C 2.304105 1.350299 0.000000 4 C 2.274340 2.304105 1.495948 0.000000 5 H 2.268630 1.090422 2.216403 3.379072 0.000000 6 H 3.379072 2.216403 1.090422 2.268629 2.757480 7 O 1.410402 2.355935 2.355934 1.410400 3.383670 8 O 1.217419 2.507998 3.506164 3.404897 2.930487 9 O 3.404899 3.506165 2.507998 1.217420 4.565841 10 C 3.349158 2.995020 3.574098 4.198097 2.935141 11 C 3.905918 3.023131 3.330993 4.307088 2.803486 12 C 4.307084 3.330879 3.023220 3.906180 3.442709 13 C 4.198405 3.574127 2.994983 3.349419 4.047533 14 H 3.585818 3.417912 4.296623 4.927049 3.131873 15 H 4.522069 3.474681 3.924569 5.104497 2.913442 16 H 5.104421 3.924344 3.474823 4.522485 3.909188 17 H 4.927468 4.296629 3.417854 3.586272 4.863119 18 C 3.229002 3.359024 3.651961 3.726340 3.741104 19 H 4.192807 4.445323 4.775320 4.764932 4.743141 20 H 2.472410 3.077827 3.538966 3.354411 3.600025 21 C 3.726862 3.652202 3.358926 3.228954 4.265234 22 H 4.765522 4.775559 4.445254 4.192876 5.358507 23 H 3.355363 3.539470 3.077817 2.472446 4.381300 6 7 8 9 10 6 H 0.000000 7 O 3.383668 0.000000 8 O 4.565841 2.240966 0.000000 9 O 2.930485 2.240966 4.445783 0.000000 10 C 4.047636 4.075773 3.724555 5.137771 0.000000 11 C 3.443010 4.581801 4.544819 5.205368 1.343320 12 C 2.803586 4.581981 5.205319 4.545192 2.425834 13 C 2.934847 4.076195 5.138151 3.724839 2.817337 14 H 4.863321 4.552731 3.619614 5.951505 1.101859 15 H 3.909736 5.379683 5.079848 6.063389 2.138906 16 H 2.913671 5.379923 6.063212 5.080495 3.393746 17 H 3.131411 4.553384 5.952018 3.620203 3.918969 18 C 4.264964 3.489676 3.612404 4.450978 1.482643 19 H 5.358276 4.426026 4.359067 5.386965 2.116925 20 H 4.380780 2.726401 2.667394 4.142577 2.128501 21 C 3.740750 3.490036 4.451702 3.612139 2.546735 22 H 4.742776 4.426525 5.387800 4.358945 3.291301 23 H 3.599628 2.727167 4.143783 2.666972 3.301659 11 12 13 14 15 11 C 0.000000 12 C 1.448232 0.000000 13 C 2.425832 1.343320 0.000000 14 H 2.135562 3.439676 3.918970 0.000000 15 H 1.100130 2.186109 3.393745 2.498019 0.000000 16 H 2.186109 1.100130 2.138906 4.314119 2.464237 17 H 3.439674 2.135561 1.101858 5.020426 4.314119 18 C 2.489159 2.898266 2.546736 2.191532 3.496520 19 H 3.190548 3.666718 3.291405 2.510809 4.106702 20 H 3.233964 3.705785 3.301561 2.503006 4.159411 21 C 2.898262 2.489157 1.482643 3.527502 3.996985 22 H 3.666595 3.190470 2.116916 4.197894 4.734936 23 H 3.705892 3.234030 2.128507 4.197231 4.782602 16 17 18 19 20 16 H 0.000000 17 H 2.498020 0.000000 18 C 3.996989 3.527501 0.000000 19 H 4.735083 4.198007 1.125671 0.000000 20 H 4.782474 4.197118 1.127086 1.800486 0.000000 21 C 3.496519 2.191532 1.521874 2.167528 2.170562 22 H 4.106634 2.510863 2.167531 2.254488 2.887828 23 H 4.159468 2.502954 2.170558 2.887718 2.261036 21 22 23 21 C 0.000000 22 H 1.125672 0.000000 23 H 1.127084 1.800487 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388581 0.7701252 0.6237469 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8583191001 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.863988475687E-01 A.U. after 11 cycles Convg = 0.9874D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.62D-03 Max=4.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.73D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.00D-06 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.31D-07 Max=1.20D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.47D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001155264 0.000003225 -0.000674897 2 6 -0.002613522 -0.000000546 -0.001944908 3 6 -0.002613405 0.000000836 -0.001944785 4 6 -0.001155267 -0.000003104 -0.000674894 5 1 -0.000290626 0.000003887 -0.000217818 6 1 -0.000290602 -0.000003853 -0.000217798 7 8 -0.000501516 0.000000018 -0.000005422 8 8 -0.000677313 0.000035983 -0.000158955 9 8 -0.000677723 -0.000035895 -0.000159256 10 6 0.002134350 -0.000026215 0.001251492 11 6 0.000791795 -0.000013992 0.000526012 12 6 0.000791671 0.000013896 0.000525956 13 6 0.002134121 0.000025950 0.001251334 14 1 0.000267150 0.000012616 0.000156724 15 1 0.000030778 0.000002213 0.000023911 16 1 0.000030761 -0.000002214 0.000023910 17 1 0.000267114 -0.000012640 0.000156708 18 6 0.001573277 -0.000005178 0.000939837 19 1 0.000059336 -0.000004578 0.000106189 20 1 0.000131234 0.000011960 -0.000004677 21 6 0.001573130 0.000005028 0.000939812 22 1 0.000059325 0.000004634 0.000106193 23 1 0.000131196 -0.000012034 -0.000004669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613522 RMS 0.000828120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.36710 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493763 -1.137075 -0.313190 2 6 0 -0.560995 -0.675139 -1.387742 3 6 0 -0.560879 0.675009 -1.387804 4 6 0 -1.493563 1.137203 -0.313290 5 1 0 -0.000364 -1.378865 -2.003759 6 1 0 -0.000128 1.378582 -2.003886 7 8 0 -2.042581 0.000141 0.315037 8 8 0 -1.845361 -2.222690 0.110895 9 8 0 -1.844960 2.222919 0.110705 10 6 0 1.795493 -1.408900 0.362984 11 6 0 2.388090 -0.724660 -0.629405 12 6 0 2.388402 0.723621 -0.629827 13 6 0 1.796129 1.408693 0.362181 14 1 0 1.774430 -2.510532 0.367718 15 1 0 2.884639 -1.232891 -1.469293 16 1 0 2.885139 1.231149 -1.470029 17 1 0 1.775541 2.510336 0.366276 18 6 0 1.151677 -0.760560 1.530552 19 1 0 1.673044 -1.127202 2.458255 20 1 0 0.088821 -1.129231 1.601817 21 6 0 1.152106 0.761307 1.530166 22 1 0 1.673819 1.128130 2.457604 23 1 0 0.089469 1.130611 1.601399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496029 0.000000 3 C 2.304065 1.350148 0.000000 4 C 2.274278 2.304065 1.496029 0.000000 5 H 2.268640 1.090419 2.216298 3.379042 0.000000 6 H 3.379042 2.216298 1.090419 2.268639 2.757447 7 O 1.410366 2.355962 2.355962 1.410364 3.383655 8 O 1.217387 2.508072 3.506088 3.404787 2.930498 9 O 3.404789 3.506088 2.508071 1.217387 4.565780 10 C 3.369021 3.025967 3.600059 4.214009 2.971106 11 C 3.916485 3.045427 3.351218 4.316675 2.832233 12 C 4.316671 3.351105 3.045513 3.916745 3.466170 13 C 4.214315 3.600086 3.025927 3.369279 4.073763 14 H 3.609862 3.450291 4.322406 4.944645 3.170877 15 H 4.529476 3.491436 3.939329 5.111001 2.937720 16 H 5.110924 3.939104 3.491575 4.529890 3.927234 17 H 4.945060 4.322410 3.450229 3.610310 4.888434 18 C 3.246460 3.384816 3.675665 3.741463 3.768402 19 H 4.208286 4.470680 4.799015 4.778743 4.772126 20 H 2.484328 3.092882 3.551792 3.362781 3.615307 21 C 3.741983 3.675905 3.384718 3.246412 4.289190 22 H 4.779333 4.799256 4.470611 4.208354 5.384391 23 H 3.363729 3.552295 3.092873 2.484364 4.393484 6 7 8 9 10 6 H 0.000000 7 O 3.383654 0.000000 8 O 4.565780 2.240881 0.000000 9 O 2.930496 2.240881 4.445609 0.000000 10 C 4.073866 4.088827 3.739200 5.148462 0.000000 11 C 3.466469 4.587826 4.551291 5.211017 1.343202 12 C 2.832329 4.588006 5.210966 4.551663 2.425874 13 C 2.970812 4.089247 5.148839 3.739484 2.817594 14 H 4.888636 4.569007 3.640288 5.964193 1.101843 15 H 3.927781 5.383465 5.084250 6.066970 2.138798 16 H 2.937943 5.383704 6.066791 5.084896 3.393689 17 H 3.170415 4.569656 5.964703 3.640873 3.919288 18 C 4.288920 3.501346 3.624291 4.460599 1.482586 19 H 5.384158 4.435105 4.369138 5.395429 2.117665 20 H 4.392964 2.733890 2.675735 4.147269 2.127358 21 C 3.768049 3.501705 4.461321 3.624029 2.546775 22 H 4.771762 4.435604 5.396264 4.369017 3.292227 23 H 3.614913 2.734653 4.148469 2.675317 3.300501 11 12 13 14 15 11 C 0.000000 12 C 1.448281 0.000000 13 C 2.425872 1.343202 0.000000 14 H 2.135456 3.439739 3.919289 0.000000 15 H 1.100123 2.186068 3.393688 2.497907 0.000000 16 H 2.186068 1.100123 2.138798 4.314065 2.464040 17 H 3.439738 2.135455 1.101842 5.020868 4.314065 18 C 2.489061 2.898193 2.546776 2.191440 3.496474 19 H 3.194835 3.670631 3.292330 2.508829 4.111540 20 H 3.229345 3.701536 3.300403 2.504450 4.154403 21 C 2.898189 2.489059 1.482586 3.527535 3.996905 22 H 3.670509 3.194759 2.117657 4.197333 4.739306 23 H 3.701645 3.229412 2.127365 4.197497 4.777894 16 17 18 19 20 16 H 0.000000 17 H 2.497908 0.000000 18 C 3.996909 3.527535 0.000000 19 H 4.739452 4.197447 1.125559 0.000000 20 H 4.777764 4.197384 1.127236 1.800904 0.000000 21 C 3.496473 2.191440 1.521867 2.167762 2.170218 22 H 4.111472 2.508882 2.167765 2.255332 2.887953 23 H 4.154461 2.504398 2.170214 2.887842 2.259843 21 22 23 21 C 0.000000 22 H 1.125560 0.000000 23 H 1.127235 1.800905 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362511 0.7643804 0.6207579 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2772714845 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.869368765764E-01 A.U. after 11 cycles Convg = 0.8908D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.63D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.96D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.30D-07 Max=1.18D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001078214 0.000003951 -0.000620825 2 6 -0.002489458 -0.000002635 -0.001827014 3 6 -0.002489359 0.000002908 -0.001826917 4 6 -0.001078226 -0.000003833 -0.000620837 5 1 -0.000283449 0.000004636 -0.000207190 6 1 -0.000283433 -0.000004603 -0.000207178 7 8 -0.000429925 0.000000021 0.000027217 8 8 -0.000637957 0.000032983 -0.000153499 9 8 -0.000638276 -0.000032895 -0.000153737 10 6 0.001937031 -0.000017620 0.001127733 11 6 0.000843091 -0.000009735 0.000541100 12 6 0.000842948 0.000009637 0.000541036 13 6 0.001936791 0.000017381 0.001127584 14 1 0.000234914 0.000010545 0.000136576 15 1 0.000041931 0.000001826 0.000029088 16 1 0.000041911 -0.000001828 0.000029083 17 1 0.000234875 -0.000010567 0.000136559 18 6 0.001463138 -0.000004225 0.000863055 19 1 0.000061709 -0.000004001 0.000095305 20 1 0.000122642 0.000010103 0.000002256 21 6 0.001463006 0.000004074 0.000863033 22 1 0.000061702 0.000004045 0.000095307 23 1 0.000122609 -0.000010169 0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489458 RMS 0.000775495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.63242 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500200 -1.137044 -0.316810 2 6 0 -0.575924 -0.675071 -1.398766 3 6 0 -0.575809 0.674942 -1.398828 4 6 0 -1.500000 1.137172 -0.316910 5 1 0 -0.020110 -1.378882 -2.019027 6 1 0 -0.019873 1.378601 -2.019153 7 8 0 -2.044478 0.000141 0.315333 8 8 0 -1.848240 -2.222610 0.110237 9 8 0 -1.847840 2.222839 0.110046 10 6 0 1.806833 -1.408991 0.369642 11 6 0 2.393455 -0.724677 -0.626104 12 6 0 2.393766 0.723638 -0.626527 13 6 0 1.807468 1.408782 0.368838 14 1 0 1.790519 -2.510671 0.377137 15 1 0 2.888199 -1.232800 -1.467113 16 1 0 2.888698 1.231058 -1.467849 17 1 0 1.791628 2.510473 0.375693 18 6 0 1.160368 -0.760557 1.535625 19 1 0 1.677869 -1.127579 2.465219 20 1 0 0.096869 -1.128695 1.602027 21 6 0 1.160797 0.761304 1.535238 22 1 0 1.678644 1.128510 2.464568 23 1 0 0.097516 1.130071 1.601610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496106 0.000000 3 C 2.304029 1.350012 0.000000 4 C 2.274216 2.304029 1.496106 0.000000 5 H 2.268632 1.090414 2.216222 3.379024 0.000000 6 H 3.379024 2.216222 1.090414 2.268632 2.757483 7 O 1.410330 2.355991 2.355990 1.410329 3.383637 8 O 1.217356 2.508138 3.506018 3.404682 2.930478 9 O 3.404684 3.506018 2.508137 1.217357 4.565736 10 C 3.388457 3.056703 3.625912 4.229591 3.007385 11 C 3.927628 3.068661 3.372323 4.326786 2.862431 12 C 4.326781 3.372210 3.068745 3.927886 3.490908 13 C 4.229895 3.625938 3.056660 3.388712 4.100367 14 H 3.632802 3.481855 4.347607 4.961449 3.209505 15 H 4.537666 3.509399 3.955185 5.118205 2.963816 16 H 5.118126 3.954959 3.509535 4.538077 3.946738 17 H 4.961861 4.347608 3.481789 3.633244 4.913670 18 C 3.263722 3.410670 3.699457 3.756437 3.796235 19 H 4.223731 4.496079 4.822759 4.792514 4.801535 20 H 2.496525 3.108566 3.565211 3.371419 3.631571 21 C 3.756955 3.699696 3.410572 3.263674 4.313668 22 H 4.793104 4.823000 4.496010 4.223798 5.410675 23 H 3.372364 3.565713 3.108558 2.496563 4.406550 6 7 8 9 10 6 H 0.000000 7 O 3.383636 0.000000 8 O 4.565736 2.240802 0.000000 9 O 2.930476 2.240802 4.445449 0.000000 10 C 4.100471 4.101365 3.753508 5.158897 0.000000 11 C 3.491206 4.594226 4.558286 5.217121 1.343101 12 C 2.862523 4.594404 5.217069 4.558659 2.425891 13 C 3.007090 4.101782 5.159271 3.753790 2.817773 14 H 4.913874 4.584234 3.659888 5.976212 1.101826 15 H 3.947284 5.387815 5.089362 6.071156 2.138706 16 H 2.964033 5.388053 6.070976 5.090007 3.393620 17 H 3.209043 4.584879 5.976719 3.660468 3.919498 18 C 4.313399 3.512664 3.636076 4.470151 1.482532 19 H 5.410440 4.444055 4.379323 5.403958 2.118318 20 H 4.406030 2.741390 2.684312 4.152190 2.126338 21 C 3.795884 3.513022 4.470869 3.635816 2.546794 22 H 4.801173 4.444554 5.404793 4.379203 3.293032 23 H 3.631180 2.742150 4.153387 2.683899 3.299446 11 12 13 14 15 11 C 0.000000 12 C 1.448315 0.000000 13 C 2.425890 1.343101 0.000000 14 H 2.135368 3.439767 3.919498 0.000000 15 H 1.100116 2.186024 3.393620 2.497821 0.000000 16 H 2.186024 1.100116 2.138706 4.313989 2.463859 17 H 3.439766 2.135368 1.101826 5.021144 4.313989 18 C 2.488949 2.898104 2.546795 2.191365 3.496405 19 H 3.198543 3.674018 3.293135 2.507134 4.115727 20 H 3.225230 3.697746 3.299348 2.505726 4.149937 21 C 2.898101 2.488948 1.482532 3.527544 3.996809 22 H 3.673897 3.198467 2.118309 4.196847 4.743093 23 H 3.697856 3.225298 2.126345 4.197689 4.773692 16 17 18 19 20 16 H 0.000000 17 H 2.497822 0.000000 18 C 3.996813 3.527544 0.000000 19 H 4.743238 4.196961 1.125459 0.000000 20 H 4.773561 4.197576 1.127371 1.801294 0.000000 21 C 3.496405 2.191366 1.521861 2.167973 2.169908 22 H 4.115660 2.507187 2.167976 2.256089 2.888073 23 H 4.149997 2.505673 2.169904 2.887961 2.258766 21 22 23 21 C 0.000000 22 H 1.125460 0.000000 23 H 1.127369 1.801295 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1337288 0.7586631 0.6177409 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.6986782212 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.874412023267E-01 A.U. after 11 cycles Convg = 0.8713D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=4.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.53D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.00D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.90D-07 Max=9.92D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.29D-07 Max=1.17D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007199 0.000004619 -0.000571916 2 6 -0.002377772 -0.000004423 -0.001720896 3 6 -0.002377705 0.000004682 -0.001720836 4 6 -0.001007214 -0.000004506 -0.000571934 5 1 -0.000276259 0.000005514 -0.000196703 6 1 -0.000276247 -0.000005483 -0.000196695 7 8 -0.000357653 0.000000023 0.000060433 8 8 -0.000596634 0.000030295 -0.000144612 9 8 -0.000596874 -0.000030208 -0.000144797 10 6 0.001760329 -0.000011754 0.001017804 11 6 0.000888243 -0.000006149 0.000552341 12 6 0.000888085 0.000006049 0.000552270 13 6 0.001760082 0.000011536 0.001017662 14 1 0.000206557 0.000008487 0.000119087 15 1 0.000052214 0.000001480 0.000033640 16 1 0.000052191 -0.000001483 0.000033634 17 1 0.000206518 -0.000008505 0.000119069 18 6 0.001353705 -0.000003434 0.000788604 19 1 0.000062090 -0.000003418 0.000085509 20 1 0.000113946 0.000008469 0.000007113 21 6 0.001353591 0.000003284 0.000788590 22 1 0.000062087 0.000003454 0.000085510 23 1 0.000113918 -0.000008527 0.000007125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377772 RMS 0.000727969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.89773 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506607 -1.137012 -0.320354 2 6 0 -0.591107 -0.675009 -1.409832 3 6 0 -0.590991 0.674881 -1.409893 4 6 0 -1.506407 1.137142 -0.320454 5 1 0 -0.040514 -1.378926 -2.034602 6 1 0 -0.040277 1.378647 -2.034727 7 8 0 -2.046148 0.000141 0.315816 8 8 0 -1.851096 -2.222536 0.109588 9 8 0 -1.850697 2.222766 0.109396 10 6 0 1.817817 -1.409051 0.376024 11 6 0 2.399424 -0.724688 -0.622508 12 6 0 2.399734 0.723648 -0.622930 13 6 0 1.818450 1.408842 0.375220 14 1 0 1.805590 -2.510749 0.385874 15 1 0 2.892718 -1.232717 -1.464415 16 1 0 2.893215 1.230974 -1.465152 17 1 0 1.806696 2.510549 0.384429 18 6 0 1.168903 -0.760555 1.540547 19 1 0 1.682917 -1.127911 2.471836 20 1 0 0.104849 -1.128218 1.602553 21 6 0 1.169331 0.761301 1.540160 22 1 0 1.683692 1.128845 2.471185 23 1 0 0.105493 1.129589 1.602137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496178 0.000000 3 C 2.303998 1.349890 0.000000 4 C 2.274155 2.303998 1.496178 0.000000 5 H 2.268611 1.090408 2.216171 3.379015 0.000000 6 H 3.379015 2.216171 1.090408 2.268611 2.757574 7 O 1.410296 2.356020 2.356020 1.410295 3.383616 8 O 1.217327 2.508196 3.505954 3.404583 2.930432 9 O 3.404584 3.505955 2.508196 1.217327 4.565707 10 C 3.407454 3.087234 3.651662 4.244837 3.043915 11 C 3.939338 3.092834 3.394312 4.337414 2.894017 12 C 4.337408 3.394198 3.092915 3.939594 3.516879 13 C 4.245138 3.651686 3.087189 3.407706 4.127304 14 H 3.654663 3.512643 4.372256 4.977482 3.247741 15 H 4.546657 3.528605 3.972170 5.126127 2.991711 16 H 5.126047 3.971943 3.528737 4.547066 3.967697 17 H 4.977891 4.372254 3.512573 3.655100 4.938817 18 C 3.280705 3.436523 3.723279 3.771188 3.824495 19 H 4.239042 4.521466 4.846498 4.806156 4.831274 20 H 2.508872 3.124774 3.579132 3.380230 3.648681 21 C 3.771704 3.723517 3.436425 3.280658 4.338574 22 H 4.806746 4.846740 4.521398 4.239109 5.437271 23 H 3.381171 3.579633 3.124768 2.508910 4.420388 6 7 8 9 10 6 H 0.000000 7 O 3.383615 0.000000 8 O 4.565707 2.240730 0.000000 9 O 2.930430 2.240730 4.445303 0.000000 10 C 4.127408 4.113353 3.767448 5.169060 0.000000 11 C 3.517175 4.600972 4.565789 5.223667 1.343014 12 C 2.894105 4.601149 5.223613 4.566160 2.425890 13 C 3.043620 4.113768 5.169432 3.767728 2.817893 14 H 4.939022 4.598409 3.678417 5.987574 1.101809 15 H 3.968241 5.392732 5.095193 6.075955 2.138627 16 H 2.991922 5.392968 6.075773 5.095837 3.393545 17 H 3.247279 4.599050 5.988078 3.678992 3.919625 18 C 4.338305 3.523518 3.647660 4.479552 1.482481 19 H 5.437035 4.452736 4.389495 5.412448 2.118883 20 H 4.419868 2.748758 2.692990 4.157255 2.125441 21 C 3.824145 3.523874 4.480268 3.647401 2.546797 22 H 4.830913 4.453234 5.413282 4.389376 3.293722 23 H 3.648295 2.749515 4.158447 2.692581 3.298499 11 12 13 14 15 11 C 0.000000 12 C 1.448336 0.000000 13 C 2.425889 1.343014 0.000000 14 H 2.135295 3.439770 3.919626 0.000000 15 H 1.100109 2.185977 3.393544 2.497755 0.000000 16 H 2.185977 1.100109 2.138627 4.313898 2.463692 17 H 3.439769 2.135295 1.101809 5.021299 4.313898 18 C 2.488830 2.898006 2.546798 2.191305 3.496323 19 H 3.201708 3.676911 3.293825 2.505699 4.119305 20 H 3.221615 3.694411 3.298400 2.506835 4.146013 21 C 2.898004 2.488829 1.482481 3.527537 3.996704 22 H 3.676791 3.201633 2.118874 4.196430 4.746332 23 H 3.694523 3.221684 2.125448 4.197819 4.769995 16 17 18 19 20 16 H 0.000000 17 H 2.497756 0.000000 18 C 3.996707 3.527537 0.000000 19 H 4.746476 4.196545 1.125371 0.000000 20 H 4.769862 4.197706 1.127489 1.801653 0.000000 21 C 3.496322 2.191305 1.521857 2.168159 2.169631 22 H 4.119238 2.505752 2.168162 2.256756 2.888183 23 H 4.146074 2.506782 2.169626 2.888071 2.257806 21 22 23 21 C 0.000000 22 H 1.125372 0.000000 23 H 1.127488 1.801654 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1312915 0.7529887 0.6147053 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.1240301865 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.879152561153E-01 A.U. after 11 cycles Convg = 0.8125D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.48D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.44D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=5.97D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.83D-07 Max=9.69D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.27D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000941830 0.000005242 -0.000527784 2 6 -0.002277099 -0.000005962 -0.001625070 3 6 -0.002277049 0.000006207 -0.001625031 4 6 -0.000941838 -0.000005132 -0.000527799 5 1 -0.000269140 0.000006469 -0.000186483 6 1 -0.000269132 -0.000006439 -0.000186478 7 8 -0.000286478 0.000000023 0.000092393 8 8 -0.000554240 0.000027992 -0.000133253 9 8 -0.000554411 -0.000027909 -0.000133396 10 6 0.001603277 -0.000007845 0.000920686 11 6 0.000926472 -0.000003260 0.000560077 12 6 0.000926302 0.000003158 0.000560002 13 6 0.001603028 0.000007647 0.000920552 14 1 0.000181863 0.000006596 0.000104036 15 1 0.000061447 0.000001180 0.000037590 16 1 0.000061421 -0.000001184 0.000037582 17 1 0.000181823 -0.000006613 0.000104018 18 6 0.001246707 -0.000002807 0.000717300 19 1 0.000060812 -0.000002850 0.000076737 20 1 0.000105334 0.000007059 0.000010139 21 6 0.001246610 0.000002660 0.000717293 22 1 0.000060812 0.000002879 0.000076737 23 1 0.000105310 -0.000007110 0.000010152 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277099 RMS 0.000685208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.16305 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512972 -1.136982 -0.323818 2 6 0 -0.606540 -0.674953 -1.420935 3 6 0 -0.606424 0.674827 -1.420996 4 6 0 -1.512772 1.137113 -0.323918 5 1 0 -0.061530 -1.378993 -2.050432 6 1 0 -0.061292 1.378716 -2.050558 7 8 0 -2.047563 0.000141 0.316500 8 8 0 -1.853903 -2.222470 0.108964 9 8 0 -1.853505 2.222700 0.108771 10 6 0 1.828451 -1.409090 0.382141 11 6 0 2.405983 -0.724693 -0.618629 12 6 0 2.406292 0.723652 -0.619053 13 6 0 1.829083 1.408879 0.381336 14 1 0 1.819693 -2.510784 0.393972 15 1 0 2.898199 -1.232641 -1.461208 16 1 0 2.898694 1.230898 -1.461946 17 1 0 1.820795 2.510583 0.392525 18 6 0 1.177223 -0.760553 1.545287 19 1 0 1.688070 -1.128199 2.478114 20 1 0 0.112690 -1.127796 1.603297 21 6 0 1.177650 0.761298 1.544901 22 1 0 1.688845 1.129134 2.477463 23 1 0 0.113333 1.129163 1.602882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496247 0.000000 3 C 2.303971 1.349780 0.000000 4 C 2.274095 2.303971 1.496247 0.000000 5 H 2.268579 1.090402 2.216140 3.379015 0.000000 6 H 3.379015 2.216140 1.090402 2.268579 2.757709 7 O 1.410264 2.356051 2.356050 1.410262 3.383594 8 O 1.217300 2.508249 3.505897 3.404490 2.930367 9 O 3.404491 3.505897 2.508248 1.217300 4.565690 10 C 3.426008 3.117566 3.677313 4.259746 3.080640 11 C 3.951596 3.117927 3.417170 4.348542 2.926908 12 C 4.348535 3.417056 3.118005 3.951850 3.544024 13 C 4.260045 3.677335 3.117519 3.426256 4.154532 14 H 3.675488 3.542707 4.396393 4.992779 3.285584 15 H 4.556450 3.549062 3.990293 5.134766 3.021357 16 H 5.134685 3.990065 3.549189 4.556856 3.990084 17 H 4.993184 4.396389 3.542634 3.675919 4.963868 18 C 3.297333 3.462313 3.747073 3.785649 3.853074 19 H 4.254124 4.546784 4.870181 4.819586 4.861247 20 H 2.521237 3.141391 3.593456 3.389114 3.666496 21 C 3.786163 3.747310 3.462216 3.297286 4.363809 22 H 4.820175 4.870423 4.546717 4.254192 5.464096 23 H 3.390052 3.593956 3.141387 2.521277 4.434877 6 7 8 9 10 6 H 0.000000 7 O 3.383593 0.000000 8 O 4.565690 2.240664 0.000000 9 O 2.930365 2.240664 4.445170 0.000000 10 C 4.154638 4.124769 3.780997 5.178941 0.000000 11 C 3.544319 4.608028 4.573768 5.230629 1.342939 12 C 2.926993 4.608204 5.230574 4.574139 2.425877 13 C 3.080346 4.125182 5.179311 3.781276 2.817969 14 H 4.964075 4.611552 3.695898 5.998299 1.101793 15 H 3.990628 5.398200 5.101733 6.081358 2.138558 16 H 3.021561 5.398434 6.081174 5.102374 3.393466 17 H 3.285122 4.612189 5.998800 3.696468 3.919694 18 C 4.363542 3.533811 3.658954 4.488729 1.482433 19 H 5.463859 4.461017 4.399531 5.420799 2.119365 20 H 4.434357 2.755863 2.701635 4.162374 2.124661 21 C 3.852727 3.534166 4.489443 3.658697 2.546790 22 H 4.860889 4.461516 5.421632 4.399412 3.294305 23 H 3.666114 2.756617 4.163562 2.701229 3.297661 11 12 13 14 15 11 C 0.000000 12 C 1.448346 0.000000 13 C 2.425876 1.342938 0.000000 14 H 2.135233 3.439753 3.919695 0.000000 15 H 1.100103 2.185928 3.393465 2.497703 0.000000 16 H 2.185928 1.100103 2.138559 4.313799 2.463539 17 H 3.439752 2.135233 1.101792 5.021368 4.313798 18 C 2.488709 2.897904 2.546790 2.191256 3.496232 19 H 3.204378 3.679353 3.294408 2.504499 4.122327 20 H 3.218485 3.691519 3.297561 2.507784 4.142613 21 C 2.897902 2.488709 1.482433 3.527518 3.996595 22 H 3.679232 3.204303 2.119356 4.196077 4.749068 23 H 3.691632 3.218555 2.124668 4.197898 4.766786 16 17 18 19 20 16 H 0.000000 17 H 2.497704 0.000000 18 C 3.996597 3.527518 0.000000 19 H 4.749212 4.196192 1.125297 0.000000 20 H 4.766651 4.197784 1.127591 1.801978 0.000000 21 C 3.496232 2.191256 1.521852 2.168321 2.169384 22 H 4.122260 2.504551 2.168323 2.257333 2.888280 23 H 4.142675 2.507730 2.169380 2.888167 2.256959 21 22 23 21 C 0.000000 22 H 1.125298 0.000000 23 H 1.127590 1.801979 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289394 0.7473715 0.6116604 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5548056089 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.883621803746E-01 A.U. after 11 cycles Convg = 0.7506D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.45D-03 Max=4.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=5.92D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.76D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.26D-07 Max=1.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.37D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881698 0.000005810 -0.000488051 2 6 -0.002186016 -0.000007289 -0.001538099 3 6 -0.002185976 0.000007522 -0.001538073 4 6 -0.000881700 -0.000005705 -0.000488072 5 1 -0.000262128 0.000007451 -0.000176602 6 1 -0.000262124 -0.000007422 -0.000176601 7 8 -0.000217846 0.000000023 0.000121741 8 8 -0.000511505 0.000026108 -0.000120286 9 8 -0.000511619 -0.000026028 -0.000120391 10 6 0.001464571 -0.000005280 0.000835250 11 6 0.000957269 -0.000001052 0.000564643 12 6 0.000957100 0.000000948 0.000564568 13 6 0.001464317 0.000005100 0.000835121 14 1 0.000160564 0.000004968 0.000091182 15 1 0.000069509 0.000000931 0.000040976 16 1 0.000069481 -0.000000936 0.000040966 17 1 0.000160525 -0.000004983 0.000091165 18 6 0.001143534 -0.000002329 0.000649760 19 1 0.000058202 -0.000002319 0.000068918 20 1 0.000096952 0.000005866 0.000011597 21 6 0.001143453 0.000002184 0.000649760 22 1 0.000058205 0.000002341 0.000068918 23 1 0.000096931 -0.000005909 0.000011612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186016 RMS 0.000646802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.42837 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519284 -1.136953 -0.327202 2 6 0 -0.622216 -0.674902 -1.432067 3 6 0 -0.622099 0.674778 -1.432128 4 6 0 -1.519084 1.137084 -0.327302 5 1 0 -0.083107 -1.379075 -2.066467 6 1 0 -0.082869 1.378801 -2.066592 7 8 0 -2.048698 0.000142 0.317386 8 8 0 -1.856637 -2.222410 0.108380 9 8 0 -1.856240 2.222641 0.108186 10 6 0 1.838749 -1.409113 0.388004 11 6 0 2.413110 -0.724694 -0.614488 12 6 0 2.413417 0.723653 -0.614912 13 6 0 1.839379 1.408900 0.387198 14 1 0 1.832894 -2.510791 0.401484 15 1 0 2.904625 -1.232571 -1.457509 16 1 0 2.905118 1.230827 -1.458248 17 1 0 1.833993 2.510588 0.400035 18 6 0 1.185279 -0.760552 1.549821 19 1 0 1.693211 -1.128443 2.484065 20 1 0 0.120334 -1.127427 1.604163 21 6 0 1.185706 0.761296 1.549434 22 1 0 1.693986 1.129380 2.483414 23 1 0 0.120975 1.128791 1.603749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496312 0.000000 3 C 2.303947 1.349680 0.000000 4 C 2.274037 2.303947 1.496312 0.000000 5 H 2.268539 1.090396 2.216126 3.379021 0.000000 6 H 3.379021 2.216126 1.090395 2.268539 2.757876 7 O 1.410233 2.356082 2.356081 1.410231 3.383570 8 O 1.217274 2.508296 3.505845 3.404403 2.930287 9 O 3.404405 3.505845 2.508296 1.217274 4.565685 10 C 3.444122 3.147709 3.702871 4.274321 3.117509 11 C 3.964367 3.143901 3.440865 4.360142 2.961006 12 C 4.360134 3.440751 3.143977 3.964619 3.572270 13 C 4.274617 3.702891 3.147659 3.444367 4.182013 14 H 3.695336 3.572109 4.420065 5.007382 3.323045 15 H 4.567024 3.570749 4.009540 5.144107 3.052677 16 H 5.144023 4.009311 3.570873 4.567426 4.013852 17 H 5.007784 4.420058 3.572032 3.695762 4.988827 18 C 3.313541 3.487983 3.770784 3.799762 3.881870 19 H 4.268889 4.571978 4.893755 4.832725 4.891366 20 H 2.533497 3.158298 3.608076 3.397979 3.684867 21 C 3.800274 3.771020 3.487888 3.313494 4.389285 22 H 4.833314 4.893998 4.571912 4.268958 5.491068 23 H 3.398914 3.608576 3.158297 2.533539 4.449892 6 7 8 9 10 6 H 0.000000 7 O 3.383569 0.000000 8 O 4.565685 2.240604 0.000000 9 O 2.930285 2.240604 4.445051 0.000000 10 C 4.182119 4.135605 3.794143 5.188533 0.000000 11 C 3.572564 4.615355 4.582186 5.237975 1.342873 12 C 2.961088 4.615530 5.237919 4.582554 2.425855 13 C 3.117215 4.136015 5.188900 3.794419 2.818013 14 H 4.989036 4.623701 3.712373 6.008419 1.101776 15 H 4.014395 5.404188 5.108954 6.087341 2.138499 16 H 3.052875 5.404420 6.087157 5.109592 3.393386 17 H 3.322583 4.624334 6.008917 3.712938 3.919722 18 C 4.389018 3.543467 3.669882 4.497620 1.482388 19 H 5.490830 4.468790 4.409315 5.428919 2.119771 20 H 4.449372 2.762590 2.710123 4.167462 2.123992 21 C 3.881526 3.543821 4.498332 3.669626 2.546774 22 H 4.891010 4.469288 5.429752 4.409198 3.294791 23 H 3.684490 2.763342 4.168648 2.709722 3.296929 11 12 13 14 15 11 C 0.000000 12 C 1.448347 0.000000 13 C 2.425854 1.342873 0.000000 14 H 2.135179 3.439723 3.919723 0.000000 15 H 1.100096 2.185879 3.393386 2.497661 0.000000 16 H 2.185879 1.100096 2.138499 4.313696 2.463399 17 H 3.439722 2.135179 1.101776 5.021380 4.313696 18 C 2.488592 2.897802 2.546775 2.191214 3.496140 19 H 3.206602 3.681388 3.294894 2.503505 4.124849 20 H 3.215809 3.689040 3.296828 2.508584 4.139707 21 C 2.897800 2.488591 1.482388 3.527491 3.996486 22 H 3.681267 3.206528 2.119762 4.195780 4.751351 23 H 3.689155 3.215880 2.123999 4.197936 4.764037 16 17 18 19 20 16 H 0.000000 17 H 2.497661 0.000000 18 C 3.996488 3.527491 0.000000 19 H 4.751495 4.195897 1.125233 0.000000 20 H 4.763900 4.197822 1.127678 1.802268 0.000000 21 C 3.496139 2.191214 1.521848 2.168458 2.169167 22 H 4.124782 2.503558 2.168461 2.257824 2.888363 23 H 4.139769 2.508530 2.169163 2.888250 2.256218 21 22 23 21 C 0.000000 22 H 1.125234 0.000000 23 H 1.127677 1.802269 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1266725 0.7418248 0.6086152 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9923865957 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.887847893474E-01 A.U. after 11 cycles Convg = 0.6718D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=4.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.27D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.19D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.70D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.25D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.35D-08 Max=9.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000826368 0.000006316 -0.000452347 2 6 -0.002103050 -0.000008416 -0.001458590 3 6 -0.002103019 0.000008639 -0.001458575 4 6 -0.000826359 -0.000006209 -0.000452369 5 1 -0.000255226 0.000008413 -0.000167093 6 1 -0.000255223 -0.000008385 -0.000167091 7 8 -0.000152837 0.000000017 0.000147531 8 8 -0.000469033 0.000024642 -0.000106456 9 8 -0.000469096 -0.000024569 -0.000106532 10 6 0.001342581 -0.000003581 0.000760268 11 6 0.000980439 0.000000509 0.000566360 12 6 0.000980260 -0.000000614 0.000566280 13 6 0.001342337 0.000003417 0.000760150 14 1 0.000142333 0.000003642 0.000080269 15 1 0.000076328 0.000000733 0.000043831 16 1 0.000076299 -0.000000740 0.000043820 17 1 0.000142294 -0.000003654 0.000080251 18 6 0.001045219 -0.000001973 0.000586392 19 1 0.000054579 -0.000001834 0.000061974 20 1 0.000088912 0.000004868 0.000011768 21 6 0.001045152 0.000001833 0.000586400 22 1 0.000054585 0.000001852 0.000061974 23 1 0.000088894 -0.000004907 0.000011785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103050 RMS 0.000612267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.69369 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525533 -1.136925 -0.330505 2 6 0 -0.638123 -0.674856 -1.443217 3 6 0 -0.638006 0.674734 -1.443279 4 6 0 -1.525333 1.137057 -0.330605 5 1 0 -0.105195 -1.379169 -2.082656 6 1 0 -0.104957 1.378896 -2.082781 7 8 0 -2.049539 0.000142 0.318472 8 8 0 -1.859276 -2.222356 0.107846 9 8 0 -1.858879 2.222587 0.107653 10 6 0 1.848730 -1.409124 0.393629 11 6 0 2.420768 -0.724692 -0.610105 12 6 0 2.421074 0.723650 -0.610529 13 6 0 1.849358 1.408910 0.392822 14 1 0 1.845273 -2.510779 0.408466 15 1 0 2.911957 -1.232508 -1.453345 16 1 0 2.912447 1.230763 -1.454085 17 1 0 1.846369 2.510575 0.407015 18 6 0 1.193032 -0.760550 1.554129 19 1 0 1.698236 -1.128648 2.489707 20 1 0 0.127732 -1.127107 1.605058 21 6 0 1.193458 0.761293 1.553743 22 1 0 1.699011 1.129587 2.489055 23 1 0 0.128371 1.128467 1.604646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496373 0.000000 3 C 2.303927 1.349590 0.000000 4 C 2.273982 2.303927 1.496373 0.000000 5 H 2.268496 1.090390 2.216124 3.379033 0.000000 6 H 3.379033 2.216124 1.090389 2.268496 2.758065 7 O 1.410204 2.356113 2.356112 1.410202 3.383546 8 O 1.217250 2.508340 3.505798 3.404323 2.930199 9 O 3.404325 3.505798 2.508339 1.217250 4.565688 10 C 3.461807 3.177670 3.728344 4.288572 3.154474 11 C 3.977613 3.170706 3.465353 4.372178 2.996204 12 C 4.372168 3.465238 3.170778 3.977862 3.601533 13 C 4.288865 3.728362 3.177619 3.462050 4.209709 14 H 3.714281 3.600916 4.443324 5.021346 3.360142 15 H 4.578343 3.593626 4.029877 5.154117 3.085571 16 H 5.154032 4.029646 3.593745 4.578741 4.038937 17 H 5.021744 4.443313 3.600836 3.714701 5.013698 18 C 3.329279 3.513482 3.794363 3.813481 3.910791 19 H 4.283263 4.596998 4.917173 4.845510 4.921547 20 H 2.545542 3.175381 3.622891 3.406736 3.703650 21 C 3.813992 3.794599 3.513387 3.329232 4.414914 22 H 4.846100 4.917416 4.596933 4.283332 5.518112 23 H 3.407669 3.623391 3.175382 2.545586 4.465309 6 7 8 9 10 6 H 0.000000 7 O 3.383545 0.000000 8 O 4.565687 2.240549 0.000000 9 O 2.930197 2.240549 4.444944 0.000000 10 C 4.209816 4.145863 3.806879 5.197833 0.000000 11 C 3.601825 4.622908 4.590994 5.245665 1.342816 12 C 2.996282 4.623082 5.245608 4.591361 2.425826 13 C 3.154181 4.146270 5.198199 3.807153 2.818034 14 H 5.013909 4.634909 3.727900 6.017972 1.101761 15 H 4.039479 5.410656 5.116813 6.093871 2.138447 16 H 3.085762 5.410886 6.093685 5.117449 3.393308 17 H 3.359680 4.635538 6.018466 3.728460 3.919722 18 C 4.414648 3.552431 3.680379 4.506169 1.482346 19 H 5.517873 4.475962 4.418749 5.436729 2.120108 20 H 4.464790 2.768844 2.718347 4.172444 2.123424 21 C 3.910450 3.552784 4.506879 3.680124 2.546754 22 H 4.921193 4.476461 5.437562 4.418632 3.295190 23 H 3.703279 2.769595 4.173628 2.717950 3.296295 11 12 13 14 15 11 C 0.000000 12 C 1.448342 0.000000 13 C 2.425825 1.342816 0.000000 14 H 2.135131 3.439684 3.919722 0.000000 15 H 1.100090 2.185831 3.393307 2.497625 0.000000 16 H 2.185831 1.100090 2.138447 4.313594 2.463271 17 H 3.439683 2.135131 1.101760 5.021354 4.313593 18 C 2.488480 2.897703 2.546754 2.191179 3.496048 19 H 3.208436 3.683064 3.295294 2.502692 4.126931 20 H 3.213549 3.686942 3.296194 2.509249 4.137251 21 C 2.897702 2.488479 1.482346 3.527460 3.996380 22 H 3.682944 3.208361 2.120099 4.195534 4.753235 23 H 3.687059 3.213621 2.123431 4.197941 4.761707 16 17 18 19 20 16 H 0.000000 17 H 2.497625 0.000000 18 C 3.996382 3.527461 0.000000 19 H 4.753380 4.195651 1.125181 0.000000 20 H 4.761569 4.197826 1.127750 1.802523 0.000000 21 C 3.496048 2.191178 1.521843 2.168572 2.168976 22 H 4.126865 2.502745 2.168575 2.258235 2.888431 23 H 4.137315 2.509194 2.168972 2.888317 2.255574 21 22 23 21 C 0.000000 22 H 1.125182 0.000000 23 H 1.127749 1.802524 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244902 0.7363597 0.6055779 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4380067236 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.891855247063E-01 A.U. after 11 cycles Convg = 0.6643D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=4.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.82D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.63D-07 Max=9.11D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.24D-07 Max=1.13D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775371 0.000006768 -0.000420243 2 6 -0.002026716 -0.000009375 -0.001385212 3 6 -0.002026687 0.000009589 -0.001385202 4 6 -0.000775355 -0.000006673 -0.000420249 5 1 -0.000248401 0.000009318 -0.000157956 6 1 -0.000248398 -0.000009290 -0.000157954 7 8 -0.000092232 0.000000018 0.000169168 8 8 -0.000427290 0.000023560 -0.000092412 9 8 -0.000427312 -0.000023486 -0.000092468 10 6 0.001235466 -0.000002414 0.000694496 11 6 0.000996007 0.000001506 0.000565476 12 6 0.000995826 -0.000001610 0.000565398 13 6 0.001235222 0.000002264 0.000694380 14 1 0.000126815 0.000002609 0.000071037 15 1 0.000081895 0.000000588 0.000046198 16 1 0.000081865 -0.000000595 0.000046185 17 1 0.000126777 -0.000002620 0.000071019 18 6 0.000952450 -0.000001727 0.000527401 19 1 0.000050234 -0.000001402 0.000055817 20 1 0.000081289 0.000004050 0.000010931 21 6 0.000952399 0.000001593 0.000527421 22 1 0.000050243 0.000001416 0.000055818 23 1 0.000081274 -0.000004085 0.000010951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026716 RMS 0.000581072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.95901 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531710 -1.136899 -0.333729 2 6 0 -0.654249 -0.674815 -1.454375 3 6 0 -0.654132 0.674694 -1.454436 4 6 0 -1.531510 1.137032 -0.333829 5 1 0 -0.127743 -1.379268 -2.098949 6 1 0 -0.127504 1.378998 -2.099074 7 8 0 -2.050077 0.000142 0.319748 8 8 0 -1.861800 -2.222308 0.107372 9 8 0 -1.861403 2.222539 0.107179 10 6 0 1.858416 -1.409127 0.399034 11 6 0 2.428917 -0.724687 -0.605501 12 6 0 2.429221 0.723644 -0.605926 13 6 0 1.859042 1.408912 0.398226 14 1 0 1.856915 -2.510756 0.414976 15 1 0 2.920142 -1.232450 -1.448744 16 1 0 2.920628 1.230705 -1.449485 17 1 0 1.858006 2.510550 0.413523 18 6 0 1.200453 -0.760548 1.558199 19 1 0 1.703054 -1.128817 2.495059 20 1 0 0.134846 -1.126829 1.605898 21 6 0 1.200879 0.761290 1.557813 22 1 0 1.703831 1.129757 2.494407 23 1 0 0.135484 1.128187 1.605488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496432 0.000000 3 C 2.303909 1.349509 0.000000 4 C 2.273931 2.303910 1.496432 0.000000 5 H 2.268451 1.090384 2.216132 3.379049 0.000000 6 H 3.379049 2.216132 1.090384 2.268450 2.758265 7 O 1.410177 2.356144 2.356144 1.410175 3.383524 8 O 1.217227 2.508380 3.505757 3.404250 2.930107 9 O 3.404251 3.505757 2.508380 1.217228 4.565697 10 C 3.479081 3.207463 3.753739 4.302512 3.191494 11 C 3.991284 3.198278 3.490580 4.384608 3.032387 12 C 4.384597 3.490464 3.198348 3.991531 3.631724 13 C 4.302803 3.753755 3.207409 3.479320 4.237587 14 H 3.732401 3.629200 4.466223 5.034728 3.396902 15 H 4.590357 3.617631 4.051254 5.164754 3.119923 16 H 5.164667 4.051021 3.617745 4.590752 4.065258 17 H 5.035122 4.466209 3.629115 3.732815 5.038492 18 C 3.344511 3.538767 3.817771 3.826775 3.939752 19 H 4.297186 4.621798 4.940393 4.857889 4.951711 20 H 2.557277 3.192531 3.637804 3.415311 3.722709 21 C 3.827284 3.818006 3.538673 3.344465 4.440623 22 H 4.858479 4.940638 4.621735 4.297256 5.545159 23 H 3.416243 3.638304 3.192535 2.557323 4.481012 6 7 8 9 10 6 H 0.000000 7 O 3.383523 0.000000 8 O 4.565697 2.240498 0.000000 9 O 2.930106 2.240499 4.444847 0.000000 10 C 4.237695 4.155556 3.819207 5.206845 0.000000 11 C 3.632015 4.630642 4.600142 5.253656 1.342765 12 C 3.032461 4.630814 5.253598 4.600507 2.425793 13 C 3.191201 4.155960 5.207209 3.819478 2.818039 14 H 5.038704 4.645240 3.742548 6.026998 1.101745 15 H 4.065800 5.417557 5.125260 6.100903 2.138401 16 H 3.120107 5.417784 6.100715 5.125892 3.393233 17 H 3.396440 4.645865 6.027490 3.743101 3.919704 18 C 4.440357 3.560668 3.690398 4.514337 1.482307 19 H 5.544919 4.482468 4.427749 5.444164 2.120384 20 H 4.480492 2.774551 2.726215 4.177253 2.122948 21 C 3.939414 3.561021 4.515046 3.690144 2.546730 22 H 4.951361 4.482968 5.444998 4.427633 3.295515 23 H 3.722344 2.775300 4.178434 2.725821 3.295752 11 12 13 14 15 11 C 0.000000 12 C 1.448331 0.000000 13 C 2.425793 1.342765 0.000000 14 H 2.135088 3.439639 3.919704 0.000000 15 H 1.100084 2.185783 3.393232 2.497593 0.000000 16 H 2.185783 1.100084 2.138402 4.313494 2.463155 17 H 3.439638 2.135087 1.101745 5.021306 4.313493 18 C 2.488375 2.897609 2.546731 2.191148 3.495959 19 H 3.209932 3.684431 3.295620 2.502033 4.128634 20 H 3.211660 3.685183 3.295650 2.509794 4.135198 21 C 2.897608 2.488375 1.482307 3.527427 3.996280 22 H 3.684310 3.209857 2.120376 4.195331 4.754774 23 H 3.685301 3.211734 2.122955 4.197921 4.759754 16 17 18 19 20 16 H 0.000000 17 H 2.497593 0.000000 18 C 3.996281 3.527428 0.000000 19 H 4.754919 4.195449 1.125138 0.000000 20 H 4.759613 4.197805 1.127810 1.802745 0.000000 21 C 3.495959 2.191147 1.521839 2.168667 2.168809 22 H 4.128568 2.502087 2.168670 2.258574 2.888485 23 H 4.135263 2.509739 2.168805 2.888370 2.255016 21 22 23 21 C 0.000000 22 H 1.125139 0.000000 23 H 1.127808 1.802746 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1223915 0.7309852 0.6025559 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8926941392 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.895664476301E-01 A.U. after 11 cycles Convg = 0.6557D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=4.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=5.76D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.57D-07 Max=9.06D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.23D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.32D-08 Max=9.68D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000728214 0.000007155 -0.000391321 2 6 -0.001955538 -0.000010165 -0.001316720 3 6 -0.001955509 0.000010371 -0.001316712 4 6 -0.000728195 -0.000007063 -0.000391330 5 1 -0.000241607 0.000010142 -0.000149158 6 1 -0.000241604 -0.000010115 -0.000149157 7 8 -0.000036550 0.000000017 0.000186388 8 8 -0.000386643 0.000022808 -0.000078669 9 8 -0.000386626 -0.000022741 -0.000078702 10 6 0.001141255 -0.000001543 0.000636692 11 6 0.001004216 0.000002026 0.000562214 12 6 0.001004036 -0.000002130 0.000562134 13 6 0.001141013 0.000001405 0.000636582 14 1 0.000113640 0.000001840 0.000063238 15 1 0.000086232 0.000000492 0.000048101 16 1 0.000086202 -0.000000498 0.000048088 17 1 0.000113602 -0.000001850 0.000063221 18 6 0.000865603 -0.000001572 0.000472825 19 1 0.000045424 -0.000001028 0.000050357 20 1 0.000074135 0.000003389 0.000009348 21 6 0.000865567 0.000001443 0.000472852 22 1 0.000045437 0.000001039 0.000050358 23 1 0.000074122 -0.000003421 0.000009370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955538 RMS 0.000552670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.22434 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537811 -1.136875 -0.336877 2 6 0 -0.670579 -0.674778 -1.465526 3 6 0 -0.670462 0.674659 -1.465587 4 6 0 -1.537611 1.137009 -0.336977 5 1 0 -0.150701 -1.379368 -2.115300 6 1 0 -0.150462 1.379100 -2.115425 7 8 0 -2.050311 0.000142 0.321198 8 8 0 -1.864196 -2.222264 0.106964 9 8 0 -1.863799 2.222496 0.106769 10 6 0 1.867831 -1.409124 0.404239 11 6 0 2.437510 -0.724680 -0.600699 12 6 0 2.437813 0.723636 -0.601125 13 6 0 1.868455 1.408908 0.403430 14 1 0 1.867905 -2.510726 0.421072 15 1 0 2.929115 -1.232397 -1.443741 16 1 0 2.929599 1.230652 -1.444484 17 1 0 1.868993 2.510520 0.419618 18 6 0 1.207525 -0.760547 1.562025 19 1 0 1.707594 -1.128955 2.500142 20 1 0 0.141651 -1.126590 1.606611 21 6 0 1.207951 0.761287 1.561639 22 1 0 1.708372 1.129896 2.499491 23 1 0 0.142288 1.127944 1.606204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496487 0.000000 3 C 2.303895 1.349436 0.000000 4 C 2.273883 2.303895 1.496487 0.000000 5 H 2.268406 1.090380 2.216147 3.379068 0.000000 6 H 3.379068 2.216147 1.090380 2.268406 2.758469 7 O 1.410151 2.356175 2.356174 1.410150 3.383503 8 O 1.217206 2.508417 3.505721 3.404182 2.930016 9 O 3.404183 3.505721 2.508417 1.217207 4.565712 10 C 3.495965 3.237099 3.779065 4.316159 3.228534 11 C 4.005332 3.226551 3.516486 4.397388 3.069441 12 C 4.397376 3.516369 3.226619 4.005576 3.662752 13 C 4.316447 3.779079 3.237043 3.496200 4.265616 14 H 3.749781 3.657029 4.488816 5.047588 3.433354 15 H 4.603010 3.642693 4.073610 5.175968 3.155607 16 H 5.175879 4.073375 3.642803 4.603401 4.092730 17 H 5.047978 4.488798 3.656940 3.750189 5.063220 18 C 3.359215 3.563804 3.840975 3.839622 3.968682 19 H 4.310614 4.646343 4.963384 4.869824 4.981794 20 H 2.568627 3.209654 3.652728 3.423643 3.741923 21 C 3.840129 3.841209 3.563711 3.359170 4.466343 22 H 4.870414 4.963629 4.646282 4.310685 5.572150 23 H 3.424573 3.653229 3.209662 2.568676 4.496893 6 7 8 9 10 6 H 0.000000 7 O 3.383502 0.000000 8 O 4.565711 2.240452 0.000000 9 O 2.930015 2.240452 4.444760 0.000000 10 C 4.265724 4.164704 3.831135 5.215574 0.000000 11 C 3.663043 4.638513 4.609579 5.261902 1.342720 12 C 3.069512 4.638683 5.261844 4.609941 2.425758 13 C 3.228241 4.165106 5.215936 3.831403 2.818033 14 H 5.063435 4.654766 3.756388 6.035544 1.101731 15 H 4.093271 5.424836 5.134233 6.108387 2.138361 16 H 3.155784 5.425061 6.108198 5.134861 3.393161 17 H 3.432892 4.655387 6.036033 3.756935 3.919674 18 C 4.466078 3.568164 3.699905 4.522095 1.482271 19 H 5.571909 4.488263 4.436249 5.451174 2.120609 20 H 4.496372 2.779659 2.733654 4.181833 2.122551 21 C 3.968347 3.568516 4.522803 3.699652 2.546705 22 H 4.981447 4.488764 5.452009 4.436135 3.295775 23 H 3.741564 2.780408 4.183013 2.733264 3.295289 11 12 13 14 15 11 C 0.000000 12 C 1.448316 0.000000 13 C 2.425758 1.342720 0.000000 14 H 2.135047 3.439590 3.919675 0.000000 15 H 1.100078 2.185737 3.393160 2.497563 0.000000 16 H 2.185737 1.100078 2.138361 4.313398 2.463049 17 H 3.439590 2.135047 1.101730 5.021247 4.313397 18 C 2.488278 2.897520 2.546705 2.191120 3.495876 19 H 3.211142 3.685536 3.295881 2.501505 4.130016 20 H 3.210097 3.683720 3.295186 2.510237 4.133498 21 C 2.897520 2.488278 1.482271 3.527394 3.996185 22 H 3.685413 3.211067 2.120600 4.195165 4.756019 23 H 3.683840 3.210171 2.122559 4.197882 4.758128 16 17 18 19 20 16 H 0.000000 17 H 2.497563 0.000000 18 C 3.996186 3.527394 0.000000 19 H 4.756166 4.195284 1.125103 0.000000 20 H 4.757985 4.197765 1.127858 1.802937 0.000000 21 C 3.495876 2.191119 1.521834 2.168743 2.168663 22 H 4.129949 2.501558 2.168747 2.258851 2.888525 23 H 4.133563 2.510181 2.168658 2.888408 2.254534 21 22 23 21 C 0.000000 22 H 1.125104 0.000000 23 H 1.127857 1.802938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203751 0.7257078 0.5995551 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3572583855 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.899292378448E-01 A.U. after 11 cycles Convg = 0.6736D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.32D-03 Max=4.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.12D-06 Max=5.68D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.51D-07 Max=9.00D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.22D-07 Max=1.11D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.30D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000684410 0.000007465 -0.000365183 2 6 -0.001888122 -0.000010799 -0.001251985 3 6 -0.001888092 0.000010998 -0.001251978 4 6 -0.000684381 -0.000007377 -0.000365185 5 1 -0.000234785 0.000010867 -0.000140663 6 1 -0.000234783 -0.000010841 -0.000140662 7 8 0.000013949 0.000000014 0.000199138 8 8 -0.000347381 0.000022358 -0.000065600 9 8 -0.000347336 -0.000022295 -0.000065619 10 6 0.001057996 -0.000000823 0.000585689 11 6 0.001005446 0.000002165 0.000556732 12 6 0.001005267 -0.000002268 0.000556652 13 6 0.001057756 0.000000696 0.000585582 14 1 0.000102440 0.000001289 0.000056634 15 1 0.000089405 0.000000437 0.000049573 16 1 0.000089375 -0.000000443 0.000049558 17 1 0.000102402 -0.000001298 0.000056618 18 6 0.000784790 -0.000001490 0.000422563 19 1 0.000040370 -0.000000705 0.000045500 20 1 0.000067475 0.000002860 0.000007256 21 6 0.000784768 0.000001365 0.000422599 22 1 0.000040386 0.000000714 0.000045502 23 1 0.000067464 -0.000002888 0.000007282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888122 RMS 0.000526525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 8.48964 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543830 -1.136852 -0.339952 2 6 0 -0.687100 -0.674744 -1.476657 3 6 0 -0.686983 0.674627 -1.476718 4 6 0 -1.543629 1.136987 -0.340052 5 1 0 -0.174022 -1.379468 -2.131666 6 1 0 -0.173783 1.379202 -2.131790 7 8 0 -2.050244 0.000142 0.322806 8 8 0 -1.866450 -2.222224 0.106622 9 8 0 -1.866052 2.222456 0.106428 10 6 0 1.876999 -1.409118 0.409262 11 6 0 2.446501 -0.724672 -0.595721 12 6 0 2.446802 0.723627 -0.596148 13 6 0 1.877621 1.408901 0.408452 14 1 0 1.878326 -2.510694 0.426808 15 1 0 2.938808 -1.232350 -1.438370 16 1 0 2.939289 1.230604 -1.439114 17 1 0 1.879410 2.510487 0.425352 18 6 0 1.214240 -0.760545 1.565605 19 1 0 1.711796 -1.129067 2.504979 20 1 0 0.148130 -1.126382 1.607139 21 6 0 1.214665 0.761284 1.565219 22 1 0 1.712576 1.130008 2.504327 23 1 0 0.148767 1.127734 1.606734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496539 0.000000 3 C 2.303884 1.349371 0.000000 4 C 2.273839 2.303884 1.496539 0.000000 5 H 2.268364 1.090376 2.216165 3.379089 0.000000 6 H 3.379089 2.216165 1.090376 2.268364 2.758670 7 O 1.410128 2.356205 2.356204 1.410126 3.383484 8 O 1.217187 2.508453 3.505689 3.404120 2.929929 9 O 3.404121 3.505689 2.508452 1.217187 4.565729 10 C 3.512481 3.266588 3.804328 4.329529 3.265560 11 C 4.019708 3.255456 3.543008 4.410473 3.107253 12 C 4.410461 3.542891 3.255520 4.019949 3.694528 13 C 4.329815 3.804340 3.266529 3.512712 4.293767 14 H 3.766499 3.684468 4.511151 5.059983 3.469524 15 H 4.616242 3.668733 4.096875 5.187707 3.192494 16 H 5.187616 4.096639 3.668837 4.616628 4.121262 17 H 5.060370 4.511131 3.684375 3.766901 5.087894 18 C 3.373382 3.588567 3.863948 3.852012 3.997518 19 H 4.323516 4.670603 4.986116 4.881290 5.011735 20 H 2.579535 3.226667 3.667590 3.431682 3.761183 21 C 3.852518 3.864181 3.588475 3.373337 4.492018 22 H 4.881881 4.986362 4.670543 4.323589 5.599031 23 H 3.432612 3.668092 3.226679 2.579587 4.512858 6 7 8 9 10 6 H 0.000000 7 O 3.383483 0.000000 8 O 4.565729 2.240408 0.000000 9 O 2.929928 2.240408 4.444680 0.000000 10 C 4.293877 4.173335 3.842674 5.224028 0.000000 11 C 3.694818 4.646478 4.619252 5.270360 1.342680 12 C 3.107320 4.646647 5.270300 4.619612 2.425722 13 C 3.265267 4.173734 5.224388 3.842938 2.818019 14 H 5.088110 4.663558 3.769493 6.043652 1.101717 15 H 4.121803 5.432441 5.143672 6.116271 2.138324 16 H 3.192663 5.432663 6.116081 5.144295 3.393093 17 H 3.469060 4.664174 6.044138 3.770034 3.919638 18 C 4.491754 3.574919 3.708879 4.529425 1.482237 19 H 5.598790 4.493321 4.444204 5.457724 2.120790 20 H 4.512336 2.784137 2.740612 4.186142 2.122224 21 C 3.997185 3.575271 4.530132 3.708627 2.546678 22 H 5.011391 4.493823 5.458560 4.444091 3.295981 23 H 3.760830 2.784885 4.187321 2.740225 3.294896 11 12 13 14 15 11 C 0.000000 12 C 1.448299 0.000000 13 C 2.425721 1.342680 0.000000 14 H 2.135009 3.439540 3.919638 0.000000 15 H 1.100073 2.185693 3.393093 2.497534 0.000000 16 H 2.185693 1.100073 2.138324 4.313307 2.462954 17 H 3.439539 2.135009 1.101716 5.021181 4.313306 18 C 2.488189 2.897439 2.546678 2.191094 3.495798 19 H 3.212113 3.686420 3.296089 2.501084 4.131129 20 H 3.208811 3.682512 3.294791 2.510593 4.132098 21 C 2.897438 2.488189 1.482237 3.527360 3.996097 22 H 3.686297 3.212037 2.120781 4.195030 4.757020 23 H 3.682634 3.208887 2.122232 4.197828 4.756783 16 17 18 19 20 16 H 0.000000 17 H 2.497534 0.000000 18 C 3.996098 3.527361 0.000000 19 H 4.757168 4.195151 1.125075 0.000000 20 H 4.756638 4.197710 1.127897 1.803101 0.000000 21 C 3.495798 2.191094 1.521829 2.168805 2.168534 22 H 4.131062 2.501139 2.168808 2.259075 2.888552 23 H 4.132164 2.510537 2.168529 2.888434 2.254116 21 22 23 21 C 0.000000 22 H 1.125076 0.000000 23 H 1.127895 1.803102 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1184399 0.7205322 0.5965802 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8323282042 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.902751955548E-01 A.U. after 11 cycles Convg = 0.6435D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.29D-03 Max=4.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.97D-04 Max=7.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.10D-06 Max=5.59D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.44D-07 Max=8.91D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=9.83D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643477 0.000007716 -0.000341401 2 6 -0.001823208 -0.000011297 -0.001190044 3 6 -0.001823178 0.000011488 -0.001190037 4 6 -0.000643445 -0.000007631 -0.000341401 5 1 -0.000227878 0.000011486 -0.000132431 6 1 -0.000227875 -0.000011460 -0.000132429 7 8 0.000059131 0.000000011 0.000207554 8 8 -0.000309720 0.000022137 -0.000053504 9 8 -0.000309645 -0.000022079 -0.000053509 10 6 0.000983845 -0.000000178 0.000540408 11 6 0.001000165 0.000002031 0.000549160 12 6 0.000999992 -0.000002132 0.000549084 13 6 0.000983608 0.000000059 0.000540302 14 1 0.000092890 0.000000908 0.000051027 15 1 0.000091497 0.000000416 0.000050641 16 1 0.000091467 -0.000000422 0.000050626 17 1 0.000092851 -0.000000917 0.000051009 18 6 0.000709928 -0.000001465 0.000376425 19 1 0.000035246 -0.000000434 0.000041154 20 1 0.000061314 0.000002444 0.000004856 21 6 0.000709920 0.000001347 0.000376472 22 1 0.000035266 0.000000440 0.000041156 23 1 0.000061305 -0.000002469 0.000004883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823208 RMS 0.000502145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 8.75493 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549765 -1.136832 -0.342958 2 6 0 -0.703798 -0.674714 -1.487756 3 6 0 -0.703680 0.674598 -1.487816 4 6 0 -1.549564 1.136967 -0.343058 5 1 0 -0.197667 -1.379563 -2.148009 6 1 0 -0.197427 1.379299 -2.148134 7 8 0 -2.049883 0.000142 0.324553 8 8 0 -1.868553 -2.222188 0.106349 9 8 0 -1.868155 2.222420 0.106155 10 6 0 1.885944 -1.409109 0.414123 11 6 0 2.455843 -0.724663 -0.590587 12 6 0 2.456142 0.723617 -0.591014 13 6 0 1.886563 1.408891 0.413312 14 1 0 1.888256 -2.510661 0.432233 15 1 0 2.949152 -1.232307 -1.432663 16 1 0 2.949629 1.230560 -1.433409 17 1 0 1.889336 2.510452 0.430775 18 6 0 1.220596 -0.760543 1.568941 19 1 0 1.715621 -1.129155 2.509589 20 1 0 0.154278 -1.126202 1.607435 21 6 0 1.221021 0.761281 1.568556 22 1 0 1.716404 1.130097 2.508937 23 1 0 0.154915 1.127551 1.607034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496588 0.000000 3 C 2.303875 1.349312 0.000000 4 C 2.273799 2.303875 1.496588 0.000000 5 H 2.268325 1.090374 2.216186 3.379112 0.000000 6 H 3.379112 2.216186 1.090374 2.268325 2.758862 7 O 1.410106 2.356234 2.356233 1.410104 3.383467 8 O 1.217169 2.508486 3.505661 3.404062 2.929848 9 O 3.404064 3.505662 2.508486 1.217169 4.565749 10 C 3.528655 3.295943 3.829538 4.342642 3.302548 11 C 4.034365 3.284925 3.570089 4.423824 3.145722 12 C 4.423810 3.569971 3.284986 4.034604 3.726969 13 C 4.342926 3.829548 3.295882 3.528882 4.322020 14 H 3.782634 3.711577 4.533277 5.071970 3.505440 15 H 4.629992 3.695671 4.120984 5.199918 3.230460 16 H 5.199825 4.120746 3.695770 4.630374 4.150767 17 H 5.072353 4.533253 3.711480 3.783029 5.112526 18 C 3.387012 3.613039 3.886674 3.863945 4.026211 19 H 4.335877 4.694557 5.008572 4.892274 5.041487 20 H 2.589964 3.243508 3.682330 3.439395 3.780399 21 C 3.864450 3.886907 3.612949 3.386968 4.517604 22 H 4.892866 5.008819 4.694499 4.335951 5.625763 23 H 3.440324 3.682834 3.243524 2.590018 4.528828 6 7 8 9 10 6 H 0.000000 7 O 3.383467 0.000000 8 O 4.565749 2.240367 0.000000 9 O 2.929847 2.240367 4.444608 0.000000 10 C 4.322131 4.181476 3.853838 5.232218 0.000000 11 C 3.727257 4.654502 4.629115 5.278987 1.342644 12 C 3.145786 4.654669 5.278927 4.629471 2.425685 13 C 3.302256 4.181873 5.232577 3.854100 2.818001 14 H 5.112745 4.671688 3.781935 6.051364 1.101703 15 H 4.151306 5.440320 5.153514 6.124504 2.138291 16 H 3.230621 5.440540 6.124312 5.154133 3.393030 17 H 3.504976 4.672300 6.051848 3.782470 3.919599 18 C 4.517340 3.580946 3.717314 4.536319 1.482205 19 H 5.625520 4.497634 4.451582 5.463790 2.120935 20 H 4.528303 2.787968 2.747051 4.190149 2.121956 21 C 4.025882 3.581297 4.537026 3.717062 2.546651 22 H 5.041147 4.498138 5.464628 4.451471 3.296144 23 H 3.780053 2.788717 4.191327 2.746668 3.294563 11 12 13 14 15 11 C 0.000000 12 C 1.448280 0.000000 13 C 2.425685 1.342644 0.000000 14 H 2.134972 3.439489 3.919599 0.000000 15 H 1.100068 2.185651 3.393029 2.497504 0.000000 16 H 2.185651 1.100068 2.138291 4.313220 2.462867 17 H 3.439489 2.134972 1.101703 5.021114 4.313220 18 C 2.488109 2.897363 2.546652 2.191071 3.495725 19 H 3.212886 3.687123 3.296252 2.500754 4.132020 20 H 3.207761 3.681520 3.294456 2.510877 4.130953 21 C 2.897363 2.488109 1.482205 3.527328 3.996016 22 H 3.686998 3.212809 2.120926 4.194920 4.757819 23 H 3.681644 3.207838 2.121964 4.197763 4.755675 16 17 18 19 20 16 H 0.000000 17 H 2.497504 0.000000 18 C 3.996017 3.527328 0.000000 19 H 4.757969 4.195043 1.125053 0.000000 20 H 4.755528 4.197643 1.127928 1.803242 0.000000 21 C 3.495726 2.191070 1.521824 2.168853 2.168420 22 H 4.131953 2.500809 2.168856 2.259253 2.888568 23 H 4.131020 2.510820 2.168415 2.888448 2.253753 21 22 23 21 C 0.000000 22 H 1.125054 0.000000 23 H 1.127926 1.803243 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1165841 0.7154608 0.5936347 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3182761819 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.906053420446E-01 A.U. after 11 cycles Convg = 0.6248D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=4.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.91D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.46D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.37D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.89D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604977 0.000007896 -0.000319611 2 6 -0.001759710 -0.000011673 -0.001130084 3 6 -0.001759677 0.000011859 -0.001130077 4 6 -0.000604936 -0.000007818 -0.000319603 5 1 -0.000220843 0.000012000 -0.000124415 6 1 -0.000220840 -0.000011975 -0.000124413 7 8 0.000099038 0.000000009 0.000211875 8 8 -0.000273811 0.000022111 -0.000042555 9 8 -0.000273716 -0.000022056 -0.000042551 10 6 0.000917177 0.000000443 0.000499895 11 6 0.000988881 0.000001686 0.000539621 12 6 0.000988703 -0.000001784 0.000539541 13 6 0.000916945 -0.000000554 0.000499793 14 1 0.000084685 0.000000655 0.000046230 15 1 0.000092607 0.000000425 0.000051332 16 1 0.000092576 -0.000000431 0.000051315 17 1 0.000084646 -0.000000663 0.000046211 18 6 0.000640776 -0.000001495 0.000334163 19 1 0.000030192 -0.000000205 0.000037233 20 1 0.000055647 0.000002123 0.000002309 21 6 0.000640782 0.000001381 0.000334217 22 1 0.000030214 0.000000210 0.000037236 23 1 0.000055639 -0.000002145 0.000002338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759710 RMS 0.000479094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.02026 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555617 -1.136813 -0.345900 2 6 0 -0.720664 -0.674686 -1.498812 3 6 0 -0.720546 0.674573 -1.498873 4 6 0 -1.555416 1.136949 -0.346000 5 1 0 -0.221604 -1.379652 -2.164301 6 1 0 -0.221363 1.379391 -2.164425 7 8 0 -2.049238 0.000142 0.326418 8 8 0 -1.870500 -2.222154 0.106143 9 8 0 -1.870101 2.222387 0.105949 10 6 0 1.894690 -1.409099 0.418839 11 6 0 2.465496 -0.724653 -0.585313 12 6 0 2.465794 0.723606 -0.585741 13 6 0 1.895308 1.408880 0.418027 14 1 0 1.897766 -2.510629 0.437394 15 1 0 2.960082 -1.232269 -1.426650 16 1 0 2.960555 1.230521 -1.427398 17 1 0 1.898841 2.510419 0.435934 18 6 0 1.226599 -0.760541 1.572039 19 1 0 1.719041 -1.129226 2.513993 20 1 0 0.160096 -1.126044 1.607465 21 6 0 1.227025 0.761278 1.571655 22 1 0 1.719826 1.130168 2.513342 23 1 0 0.160732 1.127391 1.607067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496635 0.000000 3 C 2.303868 1.349259 0.000000 4 C 2.273763 2.303869 1.496635 0.000000 5 H 2.268291 1.090373 2.216208 3.379135 0.000000 6 H 3.379135 2.216208 1.090373 2.268291 2.759044 7 O 1.410085 2.356261 2.356261 1.410084 3.383454 8 O 1.217152 2.508518 3.505638 3.404010 2.929775 9 O 3.404011 3.505638 2.508517 1.217152 4.565771 10 C 3.544515 3.325181 3.854707 4.355522 3.339488 11 C 4.049265 3.314905 3.597678 4.437405 3.184765 12 C 4.437390 3.597560 3.314962 4.049501 3.760007 13 C 4.355803 3.854715 3.325117 3.544739 4.350361 14 H 3.798260 3.738417 4.555239 5.083601 3.541138 15 H 4.644208 3.723438 4.145875 5.212554 3.269399 16 H 5.212458 4.145635 3.723532 4.644585 4.181168 17 H 5.083980 4.555211 3.738315 3.798649 5.137136 18 C 3.400118 3.637215 3.909147 3.875429 4.054729 19 H 4.347693 4.718196 5.030743 4.902773 5.071021 20 H 2.599889 3.260126 3.696903 3.446759 3.799504 21 C 3.875934 3.909380 3.637127 3.400074 4.543068 22 H 4.903366 5.030991 4.718141 4.347769 5.652317 23 H 3.447689 3.697409 3.260147 2.599948 4.544740 6 7 8 9 10 6 H 0.000000 7 O 3.383453 0.000000 8 O 4.565771 2.240328 0.000000 9 O 2.929774 2.240328 4.444541 0.000000 10 C 4.350473 4.189161 3.864647 5.240157 0.000000 11 C 3.760294 4.662553 4.639125 5.287749 1.342611 12 C 3.184825 4.662718 5.287689 4.639479 2.425649 13 C 3.339195 4.189555 5.240514 3.864905 2.817979 14 H 5.137357 4.679223 3.793782 6.058723 1.101690 15 H 4.181707 5.448428 5.163705 6.133040 2.138260 16 H 3.269553 5.448644 6.132847 5.164319 3.392971 17 H 3.540672 4.679830 6.059203 3.794309 3.919557 18 C 4.542804 3.586268 3.725210 4.542778 1.482176 19 H 5.652073 4.501209 4.458368 5.469363 2.121050 20 H 4.544214 2.791153 2.752952 4.193834 2.121737 21 C 4.054403 3.586619 4.543485 3.724959 2.546625 22 H 5.070684 4.501715 5.470202 4.458258 3.296270 23 H 3.799165 2.791902 4.195012 2.752573 3.294280 11 12 13 14 15 11 C 0.000000 12 C 1.448260 0.000000 13 C 2.425648 1.342611 0.000000 14 H 2.134937 3.439439 3.919558 0.000000 15 H 1.100063 2.185611 3.392970 2.497475 0.000000 16 H 2.185611 1.100063 2.138261 4.313140 2.462790 17 H 3.439438 2.134937 1.101690 5.021048 4.313139 18 C 2.488036 2.897294 2.546625 2.191049 3.495659 19 H 3.213498 3.687679 3.296380 2.500496 4.132732 20 H 3.206908 3.680707 3.294171 2.511103 4.130019 21 C 2.897294 2.488036 1.482176 3.527296 3.995942 22 H 3.687552 3.213421 2.121041 4.194833 4.758453 23 H 3.680833 3.206986 2.121745 4.197691 4.754765 16 17 18 19 20 16 H 0.000000 17 H 2.497475 0.000000 18 C 3.995942 3.527297 0.000000 19 H 4.758605 4.194958 1.125036 0.000000 20 H 4.754615 4.197569 1.127952 1.803361 0.000000 21 C 3.495659 2.191048 1.521819 2.168891 2.168319 22 H 4.132663 2.500552 2.168894 2.259394 2.888575 23 H 4.130087 2.511044 2.168314 2.888453 2.253435 21 22 23 21 C 0.000000 22 H 1.125037 0.000000 23 H 1.127950 1.803362 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1148058 0.7104932 0.5907201 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8152084355 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.909204904910E-01 A.U. after 11 cycles Convg = 0.5336D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.24D-03 Max=4.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.04D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.31D-07 Max=8.49D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.19D-07 Max=1.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=9.82D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568521 0.000008020 -0.000299473 2 6 -0.001696741 -0.000011949 -0.001071474 3 6 -0.001696706 0.000012128 -0.001071465 4 6 -0.000568473 -0.000007944 -0.000299465 5 1 -0.000213653 0.000012421 -0.000116571 6 1 -0.000213650 -0.000012396 -0.000116569 7 8 0.000133823 0.000000006 0.000212445 8 8 -0.000239746 0.000022238 -0.000032866 9 8 -0.000239633 -0.000022189 -0.000032850 10 6 0.000856534 0.000001051 0.000463321 11 6 0.000972177 0.000001217 0.000528245 12 6 0.000972003 -0.000001312 0.000528164 13 6 0.000856301 -0.000001154 0.000463220 14 1 0.000077558 0.000000493 0.000042084 15 1 0.000092819 0.000000458 0.000051662 16 1 0.000092788 -0.000000463 0.000051645 17 1 0.000077520 -0.000000501 0.000042066 18 6 0.000577019 -0.000001563 0.000295484 19 1 0.000025304 -0.000000009 0.000033666 20 1 0.000050459 0.000001875 -0.000000259 21 6 0.000577037 0.000001455 0.000295545 22 1 0.000025330 0.000000013 0.000033670 23 1 0.000050452 -0.000001895 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696741 RMS 0.000457011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.28559 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561385 -1.136796 -0.348782 2 6 0 -0.737686 -0.674662 -1.509815 3 6 0 -0.737567 0.674550 -1.509875 4 6 0 -1.561183 1.136933 -0.348882 5 1 0 -0.245800 -1.379735 -2.180510 6 1 0 -0.245558 1.379477 -2.180634 7 8 0 -2.048320 0.000142 0.328382 8 8 0 -1.872287 -2.222122 0.106000 9 8 0 -1.871887 2.222356 0.105807 10 6 0 1.903257 -1.409088 0.423426 11 6 0 2.475420 -0.724643 -0.579915 12 6 0 2.475716 0.723596 -0.580344 13 6 0 1.903872 1.408868 0.422613 14 1 0 1.906916 -2.510598 0.442328 15 1 0 2.971534 -1.232235 -1.420360 16 1 0 2.972003 1.230486 -1.421110 17 1 0 1.907986 2.510387 0.440866 18 6 0 1.232257 -0.760539 1.574906 19 1 0 1.722040 -1.129281 2.518208 20 1 0 0.165588 -1.125905 1.607204 21 6 0 1.232683 0.761275 1.574522 22 1 0 1.722828 1.130223 2.517556 23 1 0 0.166224 1.127249 1.606811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496678 0.000000 3 C 2.303864 1.349212 0.000000 4 C 2.273730 2.303864 1.496678 0.000000 5 H 2.268262 1.090372 2.216230 3.379159 0.000000 6 H 3.379158 2.216230 1.090372 2.268262 2.759212 7 O 1.410066 2.356288 2.356287 1.410065 3.383442 8 O 1.217136 2.508548 3.505618 3.403962 2.929711 9 O 3.403963 3.505618 2.508548 1.217136 4.565793 10 C 3.560084 3.354307 3.879839 4.368184 3.376357 11 C 4.064368 3.345334 3.625721 4.451180 3.224296 12 C 4.451165 3.625602 3.345388 4.064601 3.793571 13 C 4.368463 3.879845 3.354241 3.560304 4.378772 14 H 3.813437 3.765028 4.577069 5.094920 3.576635 15 H 4.658835 3.751959 4.171483 5.225567 3.309202 16 H 5.225469 4.171241 3.752047 4.659206 4.212386 17 H 5.095295 4.577037 3.764922 3.813819 5.161730 18 C 3.412710 3.661086 3.931357 3.886473 4.083039 19 H 4.358964 4.741507 5.052616 4.912788 5.100301 20 H 2.609299 3.276482 3.711269 3.453759 3.818436 21 C 3.886978 3.931591 3.661000 3.412667 4.568381 22 H 4.913383 5.052866 4.741454 4.359042 5.678663 23 H 3.454690 3.711777 3.276508 2.609361 4.560541 6 7 8 9 10 6 H 0.000000 7 O 3.383442 0.000000 8 O 4.565792 2.240291 0.000000 9 O 2.929710 2.240291 4.444478 0.000000 10 C 4.378884 4.196418 3.875115 5.247854 0.000000 11 C 3.793857 4.670604 4.649245 5.296611 1.342582 12 C 3.224352 4.670767 5.296551 4.649595 2.425613 13 C 3.376065 4.196809 5.248210 3.875369 2.817955 14 H 5.161953 4.686223 3.805090 6.065760 1.101678 15 H 4.212925 5.456719 5.174191 6.141832 2.138232 16 H 3.309347 5.456933 6.141638 5.174799 3.392916 17 H 3.576168 4.686826 6.066238 3.805610 3.919516 18 C 4.568117 3.590911 3.732574 4.548805 1.482149 19 H 5.678417 4.504058 4.464552 5.474436 2.121142 20 H 4.560011 2.793700 2.758304 4.197184 2.121560 21 C 4.082717 3.591263 4.549512 3.732323 2.546599 22 H 5.099967 4.504567 5.475278 4.464444 3.296367 23 H 3.818105 2.794451 4.198363 2.757928 3.294039 11 12 13 14 15 11 C 0.000000 12 C 1.448239 0.000000 13 C 2.425613 1.342582 0.000000 14 H 2.134903 3.439389 3.919516 0.000000 15 H 1.100058 2.185574 3.392915 2.497445 0.000000 16 H 2.185574 1.100058 2.138233 4.313064 2.462721 17 H 3.439388 2.134902 1.101678 5.020984 4.313063 18 C 2.487970 2.897231 2.546599 2.191028 3.495598 19 H 3.213981 3.688116 3.296479 2.500298 4.133298 20 H 3.206216 3.680042 3.293928 2.511281 4.129260 21 C 2.897231 2.487970 1.482149 3.527266 3.995873 22 H 3.687987 3.213902 2.121133 4.194763 4.758955 23 H 3.680171 3.206296 2.121569 4.197613 4.754018 16 17 18 19 20 16 H 0.000000 17 H 2.497445 0.000000 18 C 3.995874 3.527266 0.000000 19 H 4.759110 4.194890 1.125022 0.000000 20 H 4.753865 4.197489 1.127971 1.803463 0.000000 21 C 3.495598 2.191028 1.521814 2.168920 2.168227 22 H 4.133229 2.500355 2.168923 2.259504 2.888573 23 H 4.129329 2.511221 2.168222 2.888449 2.253155 21 22 23 21 C 0.000000 22 H 1.125023 0.000000 23 H 1.127970 1.803464 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1131040 0.7056296 0.5878383 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3232844976 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.912211239161E-01 A.U. after 11 cycles Convg = 0.5658D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.22D-03 Max=4.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.78D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=4.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.24D-07 Max=8.51D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.18D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.29D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=1.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533785 0.000008085 -0.000280721 2 6 -0.001633645 -0.000012133 -0.001013811 3 6 -0.001633612 0.000012307 -0.001013803 4 6 -0.000533735 -0.000008012 -0.000280711 5 1 -0.000206288 0.000012750 -0.000108886 6 1 -0.000206284 -0.000012726 -0.000108884 7 8 0.000163663 0.000000003 0.000209693 8 8 -0.000207620 0.000022475 -0.000024440 9 8 -0.000207489 -0.000022432 -0.000024415 10 6 0.000800761 0.000001656 0.000429999 11 6 0.000950611 0.000000673 0.000515159 12 6 0.000950437 -0.000000764 0.000515077 13 6 0.000800532 -0.000001753 0.000429897 14 1 0.000071308 0.000000396 0.000038470 15 1 0.000092250 0.000000507 0.000051670 16 1 0.000092219 -0.000000512 0.000051652 17 1 0.000071270 -0.000000403 0.000038452 18 6 0.000518301 -0.000001671 0.000260107 19 1 0.000020658 0.000000156 0.000030389 20 1 0.000045719 0.000001690 -0.000002750 21 6 0.000518329 0.000001567 0.000260176 22 1 0.000020688 -0.000000154 0.000030394 23 1 0.000045713 -0.000001708 -0.000002715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633645 RMS 0.000435619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.55092 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567070 -1.136781 -0.351609 2 6 0 -0.754853 -0.674640 -1.520752 3 6 0 -0.754734 0.674530 -1.520813 4 6 0 -1.566868 1.136919 -0.351709 5 1 0 -0.270230 -1.379811 -2.196614 6 1 0 -0.269988 1.379555 -2.196738 7 8 0 -2.047142 0.000142 0.330428 8 8 0 -1.873910 -2.222093 0.105918 9 8 0 -1.873509 2.222327 0.105725 10 6 0 1.911662 -1.409076 0.427897 11 6 0 2.485580 -0.724634 -0.574406 12 6 0 2.485874 0.723585 -0.574836 13 6 0 1.912275 1.408855 0.427083 14 1 0 1.915757 -2.510568 0.447068 15 1 0 2.983453 -1.232204 -1.413817 16 1 0 2.983918 1.230455 -1.414568 17 1 0 1.916823 2.510356 0.445604 18 6 0 1.237582 -0.760537 1.577550 19 1 0 1.724608 -1.129324 2.522247 20 1 0 0.170762 -1.125781 1.606636 21 6 0 1.238008 0.761272 1.577166 22 1 0 1.725400 1.130266 2.521596 23 1 0 0.171398 1.127123 1.606247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496719 0.000000 3 C 2.303861 1.349170 0.000000 4 C 2.273700 2.303861 1.496719 0.000000 5 H 2.268237 1.090373 2.216251 3.379182 0.000000 6 H 3.379182 2.216251 1.090373 2.268237 2.759365 7 O 1.410049 2.356313 2.356312 1.410048 3.383434 8 O 1.217121 2.508577 3.505601 3.403918 2.929656 9 O 3.403919 3.505601 2.508576 1.217122 4.565814 10 C 3.575382 3.383332 3.904940 4.380644 3.413146 11 C 4.079642 3.376163 3.654173 4.465121 3.264246 12 C 4.465104 3.654053 3.376214 4.079871 3.827603 13 C 4.380921 3.904944 3.383263 3.575598 4.407240 14 H 3.828219 3.791452 4.598797 5.105965 3.611953 15 H 4.673826 3.781169 4.197752 5.238915 3.349778 16 H 5.238815 4.197508 3.781251 4.674192 4.244356 17 H 5.106336 4.598761 3.791341 3.828594 5.186319 18 C 3.424805 3.684650 3.953301 3.897090 4.111120 19 H 4.369697 4.764484 5.074185 4.922326 5.129305 20 H 2.618188 3.292544 3.725399 3.460388 3.837149 21 C 3.897595 3.953535 3.684565 3.424763 4.593521 22 H 4.922923 5.074438 4.764433 4.369777 5.704781 23 H 3.461320 3.725911 3.292577 2.618254 4.576189 6 7 8 9 10 6 H 0.000000 7 O 3.383433 0.000000 8 O 4.565814 2.240256 0.000000 9 O 2.929655 2.240256 4.444420 0.000000 10 C 4.407354 4.203276 3.885257 5.255321 0.000000 11 C 3.827888 4.678631 4.659439 5.305545 1.342554 12 C 3.264298 4.678793 5.305484 4.659786 2.425579 13 C 3.412853 4.203664 5.255675 3.885507 2.817931 14 H 5.186545 4.692743 3.815911 6.072507 1.101666 15 H 4.244894 5.465158 5.184925 6.150843 2.138206 16 H 3.349914 5.465368 6.150647 5.185528 3.392865 17 H 3.611485 4.693341 6.072982 3.816424 3.919475 18 C 4.593256 3.594907 3.739415 4.554408 1.482123 19 H 5.704534 4.506202 4.470136 5.479013 2.121215 20 H 4.575655 2.795623 2.763103 4.200191 2.121418 21 C 4.110800 3.595259 4.555115 3.739166 2.546574 22 H 5.128975 4.506714 5.479858 4.470030 3.296441 23 H 3.836826 2.796376 4.201371 2.762731 3.293833 11 12 13 14 15 11 C 0.000000 12 C 1.448219 0.000000 13 C 2.425579 1.342554 0.000000 14 H 2.134869 3.439340 3.919475 0.000000 15 H 1.100053 2.185540 3.392864 2.497414 0.000000 16 H 2.185540 1.100053 2.138207 4.312993 2.462659 17 H 3.439340 2.134869 1.101666 5.020923 4.312992 18 C 2.487911 2.897173 2.546574 2.191009 3.495541 19 H 3.214360 3.688457 3.296556 2.500148 4.133748 20 H 3.205658 3.679499 3.293720 2.511422 4.128642 21 C 2.897173 2.487911 1.482123 3.527237 3.995811 22 H 3.688326 3.214280 2.121206 4.194707 4.759352 23 H 3.679631 3.205739 2.121426 4.197532 4.753405 16 17 18 19 20 16 H 0.000000 17 H 2.497414 0.000000 18 C 3.995811 3.527238 0.000000 19 H 4.759510 4.194837 1.125012 0.000000 20 H 4.753248 4.197406 1.127987 1.803550 0.000000 21 C 3.495542 2.191008 1.521809 2.168942 2.168145 22 H 4.133678 2.500206 2.168946 2.259590 2.888564 23 H 4.128713 2.511360 2.168140 2.888437 2.252905 21 22 23 21 C 0.000000 22 H 1.125013 0.000000 23 H 1.127985 1.803551 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114774 0.7008688 0.5849901 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8424898640 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.915076179052E-01 A.U. after 11 cycles Convg = 0.6315D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.20D-03 Max=4.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.73D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.98D-06 Max=4.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.17D-07 Max=8.53D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.17D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000500522 0.000008105 -0.000263092 2 6 -0.001570015 -0.000012247 -0.000956846 3 6 -0.001569976 0.000012416 -0.000956836 4 6 -0.000500468 -0.000008034 -0.000263079 5 1 -0.000198759 0.000013003 -0.000101344 6 1 -0.000198755 -0.000012980 -0.000101343 7 8 0.000188817 0.000000001 0.000204040 8 8 -0.000177448 0.000022788 -0.000017280 9 8 -0.000177305 -0.000022750 -0.000017248 10 6 0.000748910 0.000002254 0.000399353 11 6 0.000924809 0.000000089 0.000500548 12 6 0.000924637 -0.000000176 0.000500466 13 6 0.000748684 -0.000002344 0.000399253 14 1 0.000065748 0.000000343 0.000035279 15 1 0.000090990 0.000000571 0.000051380 16 1 0.000090960 -0.000000575 0.000051361 17 1 0.000065708 -0.000000350 0.000035260 18 6 0.000464256 -0.000001807 0.000227754 19 1 0.000016298 0.000000298 0.000027351 20 1 0.000041404 0.000001556 -0.000005100 21 6 0.000464296 0.000001707 0.000227829 22 1 0.000016331 -0.000000296 0.000027357 23 1 0.000041398 -0.000001572 -0.000005062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570015 RMS 0.000414717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.81626 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572673 -1.136768 -0.354383 2 6 0 -0.772158 -0.674621 -1.531615 3 6 0 -0.772039 0.674513 -1.531676 4 6 0 -1.572470 1.136906 -0.354483 5 1 0 -0.294876 -1.379879 -2.212592 6 1 0 -0.294633 1.379625 -2.212716 7 8 0 -2.045715 0.000142 0.332537 8 8 0 -1.875368 -2.222066 0.105893 9 8 0 -1.874965 2.222300 0.105699 10 6 0 1.919921 -1.409064 0.432264 11 6 0 2.495946 -0.724624 -0.568797 12 6 0 2.496238 0.723574 -0.569228 13 6 0 1.920531 1.408841 0.431450 14 1 0 1.924334 -2.510539 0.451642 15 1 0 2.995789 -1.232177 -1.407041 16 1 0 2.996250 1.230427 -1.407795 17 1 0 1.925394 2.510326 0.450175 18 6 0 1.242584 -0.760534 1.579977 19 1 0 1.726743 -1.129357 2.526124 20 1 0 0.175629 -1.125670 1.605749 21 6 0 1.243011 0.761269 1.579594 22 1 0 1.727539 1.130300 2.525472 23 1 0 0.176265 1.127009 1.605365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496757 0.000000 3 C 2.303860 1.349133 0.000000 4 C 2.273674 2.303860 1.496757 0.000000 5 H 2.268218 1.090374 2.216271 3.379205 0.000000 6 H 3.379204 2.216271 1.090374 2.268218 2.759504 7 O 1.410033 2.356336 2.356335 1.410032 3.383427 8 O 1.217107 2.508604 3.505586 3.403878 2.929609 9 O 3.403879 3.505586 2.508603 1.217108 4.565835 10 C 3.590428 3.412260 3.930012 4.392918 3.449847 11 C 4.095058 3.407348 3.682993 4.479200 3.304558 12 C 4.479182 3.682872 3.407396 4.095283 3.862056 13 C 4.393192 3.930014 3.412189 3.590640 4.435758 14 H 3.842653 3.817718 4.620447 5.116770 3.647112 15 H 4.689140 3.811011 4.224633 5.252563 3.391047 16 H 5.252461 4.224386 3.811087 4.689501 4.277020 17 H 5.117136 4.620407 3.817602 3.843021 5.210914 18 C 3.436419 3.707907 3.974978 3.907294 4.138955 19 H 4.379900 4.787122 5.095448 4.931394 5.158016 20 H 2.626557 3.308292 3.739273 3.466642 3.855610 21 C 3.907799 3.975212 3.707823 3.436378 4.618473 22 H 4.931994 5.095702 4.787074 4.379982 5.730656 23 H 3.467576 3.739789 3.308331 2.626628 4.591651 6 7 8 9 10 6 H 0.000000 7 O 3.383427 0.000000 8 O 4.565835 2.240222 0.000000 9 O 2.929608 2.240222 4.444366 0.000000 10 C 4.435872 4.209760 3.895088 5.262567 0.000000 11 C 3.862339 4.686616 4.669681 5.314525 1.342530 12 C 3.304606 4.686776 5.314464 4.670024 2.425546 13 C 3.449554 4.210145 5.262920 3.895333 2.817905 14 H 5.211142 4.698829 3.826290 6.078990 1.101655 15 H 4.277558 5.473710 5.195865 6.160036 2.138182 16 H 3.391175 5.473917 6.159839 5.196462 3.392817 17 H 3.646641 4.699422 6.079462 3.826794 3.919434 18 C 4.618207 3.598284 3.745747 4.559596 1.482099 19 H 5.730406 4.507663 4.475124 5.483098 2.121273 20 H 4.591114 2.796943 2.767353 4.202855 2.121305 21 C 4.138639 3.598637 4.560304 3.745498 2.546550 22 H 5.157691 4.508178 5.483946 4.475020 3.296497 23 H 3.855296 2.797698 4.204036 2.766985 3.293656 11 12 13 14 15 11 C 0.000000 12 C 1.448199 0.000000 13 C 2.425545 1.342529 0.000000 14 H 2.134837 3.439293 3.919434 0.000000 15 H 1.100048 2.185508 3.392817 2.497384 0.000000 16 H 2.185508 1.100048 2.138182 4.312926 2.462604 17 H 3.439293 2.134836 1.101655 5.020865 4.312925 18 C 2.487857 2.897120 2.546550 2.190990 3.495489 19 H 3.214657 3.688723 3.296614 2.500036 4.134106 20 H 3.205208 3.679056 3.293540 2.511533 4.128141 21 C 2.897121 2.487857 1.482099 3.527209 3.995753 22 H 3.688590 3.214575 2.121264 4.194664 4.759665 23 H 3.679191 3.205291 2.121313 4.197449 4.752900 16 17 18 19 20 16 H 0.000000 17 H 2.497384 0.000000 18 C 3.995754 3.527210 0.000000 19 H 4.759826 4.194797 1.125004 0.000000 20 H 4.752740 4.197320 1.127999 1.803623 0.000000 21 C 3.495490 2.190990 1.521803 2.168958 2.168070 22 H 4.134035 2.500096 2.168962 2.259657 2.888549 23 H 4.128213 2.511470 2.168064 2.888419 2.252679 21 22 23 21 C 0.000000 22 H 1.125005 0.000000 23 H 1.127997 1.803624 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099250 0.6962091 0.5821756 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3727525295 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.917802413049E-01 A.U. after 11 cycles Convg = 0.6995D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.18D-03 Max=4.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=8.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=4.75D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.11D-07 Max=8.55D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=1.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468526 0.000008067 -0.000246438 2 6 -0.001505648 -0.000012308 -0.000900493 3 6 -0.001505617 0.000012470 -0.000900486 4 6 -0.000468467 -0.000008001 -0.000246427 5 1 -0.000191086 0.000013198 -0.000093939 6 1 -0.000191082 -0.000013174 -0.000093938 7 8 0.000209599 -0.000000001 0.000195944 8 8 -0.000149260 0.000023175 -0.000011288 9 8 -0.000149105 -0.000023142 -0.000011246 10 6 0.000700253 0.000002848 0.000370931 11 6 0.000895399 -0.000000509 0.000484606 12 6 0.000895228 0.000000428 0.000484524 13 6 0.000700028 -0.000002933 0.000370829 14 1 0.000060743 0.000000320 0.000032429 15 1 0.000089137 0.000000645 0.000050829 16 1 0.000089108 -0.000000648 0.000050809 17 1 0.000060707 -0.000000326 0.000032411 18 6 0.000414521 -0.000001971 0.000198159 19 1 0.000012252 0.000000425 0.000024511 20 1 0.000037484 0.000001462 -0.000007262 21 6 0.000414569 0.000001875 0.000198241 22 1 0.000012286 -0.000000424 0.000024519 23 1 0.000037478 -0.000001477 -0.000007224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505648 RMS 0.000394182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.08159 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578195 -1.136756 -0.357107 2 6 0 -0.789593 -0.674604 -1.542395 3 6 0 -0.789473 0.674497 -1.542456 4 6 0 -1.577991 1.136895 -0.357207 5 1 0 -0.319722 -1.379940 -2.228430 6 1 0 -0.319479 1.379689 -2.228554 7 8 0 -2.044052 0.000142 0.334695 8 8 0 -1.876660 -2.222040 0.105920 9 8 0 -1.876256 2.222275 0.105727 10 6 0 1.928046 -1.409051 0.436538 11 6 0 2.506492 -0.724615 -0.563097 12 6 0 2.506782 0.723564 -0.563529 13 6 0 1.928653 1.408828 0.435722 14 1 0 1.932681 -2.510512 0.456071 15 1 0 3.008500 -1.232153 -1.400049 16 1 0 3.008957 1.230402 -1.400806 17 1 0 1.933736 2.510298 0.454602 18 6 0 1.247276 -0.760532 1.582194 19 1 0 1.728445 -1.129383 2.529847 20 1 0 0.180198 -1.125568 1.604536 21 6 0 1.247703 0.761266 1.581813 22 1 0 1.729246 1.130325 2.529196 23 1 0 0.180835 1.126905 1.604158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496792 0.000000 3 C 2.303860 1.349101 0.000000 4 C 2.273651 2.303860 1.496792 0.000000 5 H 2.268202 1.090377 2.216289 3.379227 0.000000 6 H 3.379227 2.216289 1.090376 2.268202 2.759628 7 O 1.410018 2.356357 2.356357 1.410017 3.383423 8 O 1.217094 2.508629 3.505574 3.403841 2.929570 9 O 3.403842 3.505574 2.508629 1.217095 4.565855 10 C 3.605239 3.441097 3.955060 4.405016 3.486455 11 C 4.110591 3.438851 3.712148 4.493396 3.345186 12 C 4.493377 3.712026 3.438896 4.110813 3.896890 13 C 4.405288 3.955059 3.441023 3.605446 4.464317 14 H 3.856776 3.843853 4.642038 5.127360 3.682128 15 H 4.704742 3.841436 4.252081 5.266480 3.432946 16 H 5.266375 4.251831 3.841506 4.705097 4.310331 17 H 5.127722 4.641995 3.843732 3.857136 5.235522 18 C 3.447568 3.730855 3.996385 3.917096 4.166534 19 H 4.389582 4.809417 5.116400 4.940002 5.186422 20 H 2.634410 3.323709 3.752873 3.472521 3.873791 21 C 3.917602 3.996620 3.730774 3.447528 4.643225 22 H 4.940604 5.116656 4.809374 4.389668 5.756276 23 H 3.473458 3.753393 3.323755 2.634487 4.606903 6 7 8 9 10 6 H 0.000000 7 O 3.383422 0.000000 8 O 4.565855 2.240191 0.000000 9 O 2.929569 2.240191 4.444315 0.000000 10 C 4.464432 4.215893 3.904619 5.269600 0.000000 11 C 3.897172 4.694545 4.679945 5.323529 1.342507 12 C 3.345229 4.694703 5.323468 4.680284 2.425514 13 C 3.486161 4.216276 5.269951 3.904859 2.817879 14 H 5.235752 4.704522 3.836262 6.085230 1.101644 15 H 4.310867 5.482350 5.206977 6.169382 2.138160 16 H 3.433065 5.482554 6.169184 5.207567 3.392773 17 H 3.681655 4.705109 6.085699 3.836758 3.919395 18 C 4.642959 3.601072 3.751582 4.564378 1.482077 19 H 5.756024 4.508464 4.479521 5.486696 2.121320 20 H 4.606361 2.797679 2.771059 4.205173 2.121215 21 C 4.166222 3.601425 4.565088 3.751333 2.546526 22 H 5.186101 4.508982 5.487548 4.479420 3.296539 23 H 3.873486 2.798437 4.206357 2.770695 3.293502 11 12 13 14 15 11 C 0.000000 12 C 1.448179 0.000000 13 C 2.425514 1.342506 0.000000 14 H 2.134805 3.439248 3.919395 0.000000 15 H 1.100043 2.185479 3.392773 2.497353 0.000000 16 H 2.185478 1.100043 2.138160 4.312864 2.462555 17 H 3.439248 2.134805 1.101644 5.020811 4.312863 18 C 2.487808 2.897072 2.546526 2.190973 3.495442 19 H 3.214887 3.688929 3.296658 2.499956 4.134391 20 H 3.204846 3.678694 3.293384 2.511621 4.127734 21 C 2.897073 2.487809 1.482077 3.527183 3.995701 22 H 3.688793 3.214804 2.121310 4.194631 4.759912 23 H 3.678832 3.204931 2.121224 4.197365 4.752484 16 17 18 19 20 16 H 0.000000 17 H 2.497353 0.000000 18 C 3.995701 3.527184 0.000000 19 H 4.760076 4.194766 1.124998 0.000000 20 H 4.752320 4.197233 1.128009 1.803686 0.000000 21 C 3.495442 2.190972 1.521798 2.168970 2.168000 22 H 4.134318 2.500016 2.168974 2.259708 2.888529 23 H 4.127807 2.511557 2.167995 2.888396 2.252473 21 22 23 21 C 0.000000 22 H 1.124999 0.000000 23 H 1.128007 1.803687 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084461 0.6916484 0.5793950 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9139726463 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.920392046976E-01 A.U. after 11 cycles Convg = 0.7323D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.16D-03 Max=4.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.62D-04 Max=8.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.92D-06 Max=5.01D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.04D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437675 0.000007995 -0.000230608 2 6 -0.001440558 -0.000012329 -0.000844806 3 6 -0.001440526 0.000012489 -0.000844798 4 6 -0.000437617 -0.000007934 -0.000230589 5 1 -0.000183308 0.000013344 -0.000086679 6 1 -0.000183304 -0.000013322 -0.000086678 7 8 0.000226348 -0.000000003 0.000185860 8 8 -0.000123029 0.000023604 -0.000006381 9 8 -0.000122865 -0.000023576 -0.000006339 10 6 0.000654265 0.000003435 0.000344390 11 6 0.000863006 -0.000001094 0.000467549 12 6 0.000862838 0.000001018 0.000467466 13 6 0.000654045 -0.000003515 0.000344289 14 1 0.000056183 0.000000317 0.000029854 15 1 0.000086790 0.000000728 0.000050053 16 1 0.000086761 -0.000000730 0.000050033 17 1 0.000056146 -0.000000323 0.000029835 18 6 0.000368746 -0.000002155 0.000171086 19 1 0.000008532 0.000000539 0.000021836 20 1 0.000033930 0.000001397 -0.000009215 21 6 0.000368803 0.000002062 0.000171171 22 1 0.000008569 -0.000000539 0.000021845 23 1 0.000033924 -0.000001410 -0.000009174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440558 RMS 0.000373954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.34691 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583636 -1.136745 -0.359784 2 6 0 -0.807150 -0.674588 -1.553084 3 6 0 -0.807030 0.674484 -1.553144 4 6 0 -1.583431 1.136885 -0.359884 5 1 0 -0.344758 -1.379994 -2.244114 6 1 0 -0.344513 1.379746 -2.244238 7 8 0 -2.042162 0.000142 0.336889 8 8 0 -1.877785 -2.222017 0.105995 9 8 0 -1.877380 2.222251 0.105802 10 6 0 1.936046 -1.409039 0.440726 11 6 0 2.517195 -0.724606 -0.557315 12 6 0 2.517483 0.723555 -0.557748 13 6 0 1.936650 1.408815 0.439909 14 1 0 1.940828 -2.510487 0.460375 15 1 0 3.021549 -1.232132 -1.392857 16 1 0 3.022001 1.230379 -1.393616 17 1 0 1.941877 2.510272 0.458903 18 6 0 1.251667 -0.760531 1.584208 19 1 0 1.729716 -1.129402 2.533425 20 1 0 0.184480 -1.125474 1.602993 21 6 0 1.252095 0.761263 1.583828 22 1 0 1.730523 1.130344 2.532773 23 1 0 0.185116 1.126809 1.602621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496825 0.000000 3 C 2.303861 1.349072 0.000000 4 C 2.273630 2.303861 1.496825 0.000000 5 H 2.268191 1.090379 2.216306 3.379248 0.000000 6 H 3.379248 2.216306 1.090379 2.268191 2.759740 7 O 1.410004 2.356377 2.356376 1.410003 3.383420 8 O 1.217082 2.508653 3.505563 3.403808 2.929537 9 O 3.403809 3.505563 2.508652 1.217082 4.565874 10 C 3.619824 3.469844 3.980081 4.416948 3.522964 11 C 4.126220 3.470638 3.741604 4.507690 3.386089 12 C 4.507670 3.741481 3.470678 4.126438 3.932070 13 C 4.417217 3.980079 3.469767 3.620026 4.492912 14 H 3.870617 3.869873 4.663584 5.137757 3.717012 15 H 4.720600 3.872397 4.280057 5.280636 3.475417 16 H 5.280529 4.279805 3.872460 4.720948 4.344245 17 H 5.138115 4.663536 3.869746 3.870969 5.260149 18 C 3.458263 3.753493 4.017521 3.926507 4.193847 19 H 4.398752 4.831366 5.137035 4.948155 5.214510 20 H 2.641752 3.338779 3.766183 3.478025 3.891671 21 C 3.927013 4.017757 3.753414 3.458224 4.667768 22 H 4.948761 5.137294 4.831325 4.398841 5.781630 23 H 3.478965 3.766709 3.338833 2.641834 4.621926 6 7 8 9 10 6 H 0.000000 7 O 3.383420 0.000000 8 O 4.565874 2.240161 0.000000 9 O 2.929536 2.240161 4.444268 0.000000 10 C 4.493028 4.221696 3.913858 5.276425 0.000000 11 C 3.932350 4.702403 4.690210 5.332540 1.342485 12 C 3.386127 4.702559 5.332479 4.690545 2.425484 13 C 3.522669 4.222075 5.276775 3.914094 2.817854 14 H 5.260382 4.709853 3.845856 6.091243 1.101633 15 H 4.344781 5.491055 5.218228 6.178855 2.138139 16 H 3.475527 5.491255 6.178655 5.218812 3.392733 17 H 3.716536 4.710435 6.091709 3.846343 3.919357 18 C 4.667501 3.603295 3.756930 4.568764 1.482056 19 H 5.781376 4.508626 4.483335 5.489815 2.121357 20 H 4.621378 2.797850 2.774229 4.207149 2.121146 21 C 4.193538 3.603649 4.569474 3.756682 2.546504 22 H 5.214193 4.509148 5.490671 4.483237 3.296570 23 H 3.891375 2.798611 4.208335 2.773869 3.293369 11 12 13 14 15 11 C 0.000000 12 C 1.448161 0.000000 13 C 2.425484 1.342485 0.000000 14 H 2.134774 3.439205 3.919357 0.000000 15 H 1.100039 2.185451 3.392732 2.497322 0.000000 16 H 2.185451 1.100039 2.138139 4.312806 2.462511 17 H 3.439204 2.134774 1.101633 5.020759 4.312805 18 C 2.487765 2.897028 2.546504 2.190956 3.495398 19 H 3.215066 3.689088 3.296692 2.499899 4.134619 20 H 3.204557 3.678398 3.293248 2.511692 4.127403 21 C 2.897029 2.487765 1.482056 3.527158 3.995653 22 H 3.688948 3.214981 2.121348 4.194605 4.760106 23 H 3.678539 3.204644 2.121155 4.197281 4.752140 16 17 18 19 20 16 H 0.000000 17 H 2.497322 0.000000 18 C 3.995653 3.527159 0.000000 19 H 4.760275 4.194744 1.124993 0.000000 20 H 4.751972 4.197146 1.128018 1.803739 0.000000 21 C 3.495398 2.190956 1.521794 2.168979 2.167936 22 H 4.134544 2.499962 2.168983 2.259747 2.888504 23 H 4.127478 2.511626 2.167930 2.888369 2.252283 21 22 23 21 C 0.000000 22 H 1.124994 0.000000 23 H 1.128016 1.803740 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070405 0.6871852 0.5766483 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4660833963 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.922846804478E-01 A.U. after 11 cycles Convg = 0.6634D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=4.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.69D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.97D-07 Max=9.08D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.03D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407910 0.000007892 -0.000215500 2 6 -0.001374920 -0.000012330 -0.000789947 3 6 -0.001374880 0.000012484 -0.000789933 4 6 -0.000407849 -0.000007830 -0.000215485 5 1 -0.000175469 0.000013458 -0.000079581 6 1 -0.000175465 -0.000013435 -0.000079580 7 8 0.000239429 -0.000000008 0.000174238 8 8 -0.000098721 0.000024063 -0.000002446 9 8 -0.000098549 -0.000024040 -0.000002401 10 6 0.000610567 0.000004018 0.000319460 11 6 0.000828270 -0.000001670 0.000449628 12 6 0.000828106 0.000001599 0.000449545 13 6 0.000610351 -0.000004093 0.000319357 14 1 0.000051989 0.000000328 0.000027506 15 1 0.000084033 0.000000817 0.000049089 16 1 0.000084005 -0.000000818 0.000049069 17 1 0.000051952 -0.000000333 0.000027488 18 6 0.000326637 -0.000002358 0.000146315 19 1 0.000005134 0.000000641 0.000019305 20 1 0.000030712 0.000001363 -0.000010945 21 6 0.000326699 0.000002268 0.000146407 22 1 0.000005174 -0.000000642 0.000019315 23 1 0.000030706 -0.000001373 -0.000010903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374920 RMS 0.000354028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.61225 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588997 -1.136736 -0.362416 2 6 0 -0.824826 -0.674574 -1.563675 3 6 0 -0.824705 0.674472 -1.563735 4 6 0 -1.588791 1.136877 -0.362515 5 1 0 -0.369978 -1.380042 -2.259636 6 1 0 -0.369733 1.379796 -2.259760 7 8 0 -2.040055 0.000142 0.339105 8 8 0 -1.878742 -2.221994 0.106115 9 8 0 -1.878335 2.222229 0.105923 10 6 0 1.943931 -1.409027 0.444834 11 6 0 2.528039 -0.724598 -0.551453 12 6 0 2.528325 0.723545 -0.551887 13 6 0 1.944532 1.408802 0.444016 14 1 0 1.948797 -2.510463 0.464568 15 1 0 3.034909 -1.232112 -1.385472 16 1 0 3.035357 1.230360 -1.386234 17 1 0 1.949840 2.510247 0.463093 18 6 0 1.255766 -0.760529 1.586023 19 1 0 1.730560 -1.129417 2.536862 20 1 0 0.188482 -1.125386 1.601115 21 6 0 1.256195 0.761260 1.585644 22 1 0 1.731373 1.130359 2.536211 23 1 0 0.189120 1.126720 1.600750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496855 0.000000 3 C 2.303862 1.349046 0.000000 4 C 2.273612 2.303862 1.496855 0.000000 5 H 2.268182 1.090382 2.216322 3.379268 0.000000 6 H 3.379268 2.216322 1.090382 2.268182 2.759839 7 O 1.409992 2.356394 2.356394 1.409991 3.383419 8 O 1.217070 2.508674 3.505554 3.403777 2.929511 9 O 3.403778 3.505554 2.508674 1.217071 4.565892 10 C 3.634195 3.498506 4.005080 4.428720 3.559379 11 C 4.141929 3.502685 3.771340 4.522066 3.427244 12 C 4.522045 3.771217 3.502722 4.142143 3.967575 13 C 4.428987 4.005075 3.498426 3.634393 4.521543 14 H 3.884200 3.895797 4.685097 5.147978 3.751780 15 H 4.736691 3.903864 4.308534 5.295012 3.518423 16 H 5.294902 4.308279 3.903921 4.737033 4.378737 17 H 5.148331 4.685044 3.895665 3.884544 5.284805 18 C 3.468518 3.775823 4.038385 3.935537 4.220892 19 H 4.407416 4.852966 5.157352 4.955861 5.242277 20 H 2.648587 3.353494 3.779195 3.483156 3.909237 21 C 3.936044 4.038623 3.775747 3.468480 4.692099 22 H 4.956471 5.157615 4.852929 4.407510 5.806715 23 H 3.484100 3.779726 3.353555 2.648675 4.636705 6 7 8 9 10 6 H 0.000000 7 O 3.383418 0.000000 8 O 4.565892 2.240133 0.000000 9 O 2.929510 2.240133 4.444224 0.000000 10 C 4.521660 4.227183 3.922815 5.283048 0.000000 11 C 3.967855 4.710183 4.700459 5.341542 1.342466 12 C 3.427278 4.710337 5.341481 4.700789 2.425456 13 C 3.559083 4.227560 5.283397 3.923045 2.817829 14 H 5.285041 4.714850 3.855095 6.097043 1.101623 15 H 4.379273 5.499807 5.229595 6.188433 2.138119 16 H 3.518524 5.500002 6.188232 5.230172 3.392695 17 H 3.751301 4.715427 6.097506 3.855573 3.919321 18 C 4.691831 3.604976 3.761801 4.572759 1.482036 19 H 5.806458 4.508167 4.486570 5.492460 2.121388 20 H 4.636151 2.797474 2.776867 4.208784 2.121093 21 C 4.220587 3.605332 4.573471 3.761553 2.546482 22 H 5.241965 4.508695 5.493320 4.486476 3.296591 23 H 3.908951 2.798239 4.209973 2.776512 3.293253 11 12 13 14 15 11 C 0.000000 12 C 1.448143 0.000000 13 C 2.425456 1.342466 0.000000 14 H 2.134744 3.439163 3.919321 0.000000 15 H 1.100034 2.185426 3.392695 2.497292 0.000000 16 H 2.185426 1.100034 2.138119 4.312752 2.462472 17 H 3.439162 2.134744 1.101623 5.020710 4.312751 18 C 2.487725 2.896988 2.546482 2.190941 3.495357 19 H 3.215204 3.689209 3.296716 2.499863 4.134800 20 H 3.204326 3.678156 3.293129 2.511749 4.127134 21 C 2.896989 2.487725 1.482036 3.527134 3.995608 22 H 3.689066 3.215117 2.121378 4.194586 4.760259 23 H 3.678301 3.204415 2.121102 4.197198 4.751855 16 17 18 19 20 16 H 0.000000 17 H 2.497292 0.000000 18 C 3.995608 3.527135 0.000000 19 H 4.760432 4.194729 1.124990 0.000000 20 H 4.751682 4.197058 1.128026 1.803785 0.000000 21 C 3.495358 2.190940 1.521789 2.168985 2.167875 22 H 4.134724 2.499927 2.168989 2.259776 2.888477 23 H 4.127211 2.511682 2.167869 2.888338 2.252106 21 22 23 21 C 0.000000 22 H 1.124991 0.000000 23 H 1.128024 1.803786 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1057080 0.6828171 0.5739351 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0289272319 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.925169121682E-01 A.U. after 11 cycles Convg = 0.6572D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=4.98D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.85D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.90D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.30D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379197 0.000007754 -0.000201082 2 6 -0.001309026 -0.000012321 -0.000736108 3 6 -0.001308992 0.000012469 -0.000736096 4 6 -0.000379131 -0.000007695 -0.000201061 5 1 -0.000167624 0.000013555 -0.000072650 6 1 -0.000167618 -0.000013533 -0.000072647 7 8 0.000249262 -0.000000010 0.000161479 8 8 -0.000076280 0.000024562 0.000000641 9 8 -0.000076100 -0.000024543 0.000000685 10 6 0.000568907 0.000004602 0.000295948 11 6 0.000791816 -0.000002228 0.000431094 12 6 0.000791654 0.000002163 0.000431011 13 6 0.000568692 -0.000004672 0.000295844 14 1 0.000048090 0.000000348 0.000025344 15 1 0.000080949 0.000000913 0.000047978 16 1 0.000080922 -0.000000913 0.000047957 17 1 0.000048053 -0.000000353 0.000025325 18 6 0.000287895 -0.000002580 0.000123651 19 1 0.000002052 0.000000741 0.000016897 20 1 0.000027811 0.000001344 -0.000012454 21 6 0.000287965 0.000002492 0.000123748 22 1 0.000002094 -0.000000742 0.000016909 23 1 0.000027804 -0.000001354 -0.000012410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309026 RMS 0.000334440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.87759 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594276 -1.136728 -0.365002 2 6 0 -0.842615 -0.674562 -1.574161 3 6 0 -0.842494 0.674461 -1.574220 4 6 0 -1.594069 1.136869 -0.365101 5 1 0 -0.395379 -1.380085 -2.274988 6 1 0 -0.395132 1.379842 -2.275111 7 8 0 -2.037738 0.000142 0.341335 8 8 0 -1.879529 -2.221974 0.106278 9 8 0 -1.879119 2.222209 0.106086 10 6 0 1.951705 -1.409015 0.448869 11 6 0 2.539008 -0.724590 -0.545517 12 6 0 2.539292 0.723537 -0.545952 13 6 0 1.952303 1.408789 0.448049 14 1 0 1.956604 -2.510440 0.468661 15 1 0 3.048554 -1.232096 -1.377904 16 1 0 3.048997 1.230342 -1.378668 17 1 0 1.957641 2.510223 0.467183 18 6 0 1.259579 -0.760527 1.587641 19 1 0 1.730977 -1.129428 2.540160 20 1 0 0.192213 -1.125304 1.598901 21 6 0 1.260009 0.761257 1.587263 22 1 0 1.731797 1.130369 2.539510 23 1 0 0.192852 1.126636 1.598543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496882 0.000000 3 C 2.303865 1.349023 0.000000 4 C 2.273597 2.303865 1.496882 0.000000 5 H 2.268176 1.090386 2.216337 3.379288 0.000000 6 H 3.379288 2.216337 1.090386 2.268176 2.759927 7 O 1.409980 2.356410 2.356410 1.409979 3.383418 8 O 1.217059 2.508694 3.505546 3.403749 2.929489 9 O 3.403750 3.505546 2.508694 1.217059 4.565909 10 C 3.648357 3.527079 4.030051 4.440337 3.595696 11 C 4.157702 3.534966 3.801333 4.536509 3.468627 12 C 4.536487 3.801208 3.534999 4.157911 4.003384 13 C 4.440600 4.030043 3.526996 3.648549 4.550204 14 H 3.897542 3.921631 4.706582 5.158033 3.786441 15 H 4.752992 3.935804 4.337482 5.309587 3.561929 16 H 5.309475 4.337224 3.935854 4.753327 4.413779 17 H 5.158381 4.706524 3.921492 3.897877 5.309492 18 C 3.478338 3.797841 4.058974 3.944189 4.247663 19 H 4.415578 4.874209 5.177345 4.963122 5.269713 20 H 2.654918 3.367841 3.791895 3.487913 3.926473 21 C 3.944697 4.059212 3.797767 3.478301 4.716211 22 H 4.963736 5.177611 4.874177 4.415676 5.831522 23 H 3.488861 3.792433 3.367912 2.655012 4.651226 6 7 8 9 10 6 H 0.000000 7 O 3.383417 0.000000 8 O 4.565909 2.240108 0.000000 9 O 2.929488 2.240108 4.444183 0.000000 10 C 4.550323 4.232369 3.931491 5.289471 0.000000 11 C 4.003662 4.717876 4.710675 5.350520 1.342448 12 C 3.468656 4.718027 5.350459 4.711001 2.425429 13 C 3.595399 4.232742 5.289819 3.931716 2.817805 14 H 5.309731 4.719535 3.863994 6.102639 1.101613 15 H 4.414315 5.508590 5.241055 6.198098 2.138101 16 H 3.562020 5.508781 6.197896 5.241624 3.392661 17 H 3.785958 4.720106 6.103098 3.864463 3.919286 18 C 4.715941 3.606133 3.766200 4.576368 1.482018 19 H 5.831262 4.507103 4.489231 5.494632 2.121413 20 H 4.650666 2.796566 2.778979 4.210078 2.121055 21 C 4.247361 3.606490 4.577082 3.765952 2.546462 22 H 5.269406 4.507636 5.495497 4.489140 3.296606 23 H 3.926198 2.797336 4.211271 2.778628 3.293151 11 12 13 14 15 11 C 0.000000 12 C 1.448127 0.000000 13 C 2.425429 1.342448 0.000000 14 H 2.134715 3.439123 3.919286 0.000000 15 H 1.100030 2.185403 3.392660 2.497262 0.000000 16 H 2.185403 1.100030 2.138101 4.312701 2.462438 17 H 3.439123 2.134715 1.101613 5.020663 4.312700 18 C 2.487688 2.896952 2.546462 2.190926 3.495320 19 H 3.215309 3.689301 3.296735 2.499843 4.134946 20 H 3.204145 3.677959 3.293023 2.511796 4.126918 21 C 2.896953 2.487689 1.482018 3.527112 3.995568 22 H 3.689154 3.215220 2.121402 4.194573 4.760380 23 H 3.678108 3.204236 2.121064 4.197115 4.751619 16 17 18 19 20 16 H 0.000000 17 H 2.497262 0.000000 18 C 3.995568 3.527113 0.000000 19 H 4.760557 4.194719 1.124988 0.000000 20 H 4.751441 4.196972 1.128033 1.803824 0.000000 21 C 3.495321 2.190925 1.521784 2.168989 2.167818 22 H 4.134867 2.499908 2.168993 2.259797 2.888446 23 H 4.126997 2.511727 2.167812 2.888303 2.251940 21 22 23 21 C 0.000000 22 H 1.124989 0.000000 23 H 1.128031 1.803825 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044487 0.6785430 0.5712555 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6024867824 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.927361212467E-01 A.U. after 11 cycles Convg = 0.6786D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.81D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.84D-07 Max=9.22D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.01D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.44D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.38D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351540 0.000007594 -0.000187316 2 6 -0.001243276 -0.000012315 -0.000683569 3 6 -0.001243231 0.000012457 -0.000683559 4 6 -0.000351476 -0.000007539 -0.000187293 5 1 -0.000159821 0.000013643 -0.000065918 6 1 -0.000159816 -0.000013621 -0.000065917 7 8 0.000256216 -0.000000009 0.000147993 8 8 -0.000055644 0.000025082 0.000003004 9 8 -0.000055461 -0.000025067 0.000003052 10 6 0.000529153 0.000005189 0.000273731 11 6 0.000754200 -0.000002768 0.000412184 12 6 0.000754036 0.000002709 0.000412099 13 6 0.000528944 -0.000005255 0.000273628 14 1 0.000044461 0.000000375 0.000023347 15 1 0.000077629 0.000001015 0.000046762 16 1 0.000077602 -0.000001014 0.000046740 17 1 0.000044423 -0.000000379 0.000023326 18 6 0.000252274 -0.000002819 0.000102922 19 1 -0.000000727 0.000000834 0.000014598 20 1 0.000025198 0.000001346 -0.000013746 21 6 0.000252350 0.000002733 0.000103023 22 1 -0.000000683 -0.000000836 0.000014612 23 1 0.000025189 -0.000001355 -0.000013701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243276 RMS 0.000315254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.14293 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599473 -1.136721 -0.367544 2 6 0 -0.860512 -0.674551 -1.584535 3 6 0 -0.860390 0.674452 -1.584595 4 6 0 -1.599265 1.136863 -0.367642 5 1 0 -0.420957 -1.380124 -2.290162 6 1 0 -0.420710 1.379883 -2.290285 7 8 0 -2.035218 0.000142 0.343570 8 8 0 -1.880143 -2.221954 0.106480 9 8 0 -1.879731 2.222190 0.106289 10 6 0 1.959371 -1.409004 0.452832 11 6 0 2.550089 -0.724583 -0.539510 12 6 0 2.550370 0.723529 -0.539946 13 6 0 1.959966 1.408777 0.452011 14 1 0 1.964263 -2.510418 0.472662 15 1 0 3.062465 -1.232080 -1.370156 16 1 0 3.062902 1.230326 -1.370924 17 1 0 1.965294 2.510201 0.471180 18 6 0 1.263111 -0.760525 1.589064 19 1 0 1.730968 -1.129436 2.543322 20 1 0 0.195678 -1.125225 1.596345 21 6 0 1.263543 0.761254 1.588688 22 1 0 1.731795 1.130376 2.542672 23 1 0 0.196317 1.126556 1.595995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496907 0.000000 3 C 2.303867 1.349004 0.000000 4 C 2.273584 2.303867 1.496908 0.000000 5 H 2.268172 1.090390 2.216351 3.379306 0.000000 6 H 3.379306 2.216350 1.090390 2.268172 2.760007 7 O 1.409970 2.356424 2.356424 1.409969 3.383418 8 O 1.217048 2.508712 3.505539 3.403724 2.929470 9 O 3.403725 3.505539 2.508712 1.217049 4.565924 10 C 3.662311 3.555562 4.054991 4.451798 3.631916 11 C 4.173523 3.567461 3.831563 4.551006 3.510219 12 C 4.550983 3.831437 3.567490 4.173728 4.039480 13 C 4.452059 4.054981 3.555475 3.662498 4.578895 14 H 3.910653 3.947382 4.728041 5.167931 3.821000 15 H 4.769485 3.968191 4.366880 5.324345 3.605906 16 H 5.324230 4.366619 3.968233 4.769813 4.449351 17 H 5.168274 4.727979 3.947236 3.910979 5.334213 18 C 3.487725 3.819542 4.079281 3.952465 4.274153 19 H 4.423238 4.895089 5.197004 4.969938 5.296811 20 H 2.660744 3.381810 3.804274 3.492293 3.943368 21 C 3.952975 4.079521 3.819470 3.487690 4.740097 22 H 4.970557 5.197274 4.895061 4.423340 5.856043 23 H 3.493246 3.804819 3.381890 2.660845 4.665479 6 7 8 9 10 6 H 0.000000 7 O 3.383417 0.000000 8 O 4.565924 2.240084 0.000000 9 O 2.929469 2.240084 4.444145 0.000000 10 C 4.579014 4.237261 3.939888 5.295693 0.000000 11 C 4.039757 4.725474 4.720845 5.359462 1.342431 12 C 3.510243 4.725623 5.359401 4.721166 2.425404 13 C 3.631617 4.237630 5.296040 3.940107 2.817781 14 H 5.334456 4.723922 3.872565 6.108036 1.101604 15 H 4.449887 5.517391 5.252588 6.207832 2.138084 16 H 3.605988 5.517579 6.207629 5.253150 3.392629 17 H 3.820513 4.724487 6.108492 3.873024 3.919252 18 C 4.739826 3.606779 3.770130 4.579593 1.482001 19 H 5.855780 4.505444 4.491316 5.496333 2.121433 20 H 4.664911 2.795138 2.780565 4.211031 2.121030 21 C 4.273856 3.607137 4.580309 3.769882 2.546442 22 H 5.296509 4.505982 5.497204 4.491230 3.296616 23 H 3.943104 2.795913 4.212228 2.780218 3.293060 11 12 13 14 15 11 C 0.000000 12 C 1.448112 0.000000 13 C 2.425404 1.342431 0.000000 14 H 2.134687 3.439086 3.919252 0.000000 15 H 1.100026 2.185382 3.392628 2.497233 0.000000 16 H 2.185382 1.100026 2.138084 4.312654 2.462407 17 H 3.439085 2.134687 1.101603 5.020619 4.312653 18 C 2.487656 2.896918 2.546442 2.190912 3.495286 19 H 3.215388 3.689369 3.296748 2.499835 4.135062 20 H 3.204004 3.677800 3.292929 2.511836 4.126744 21 C 2.896919 2.487656 1.482001 3.527090 3.995531 22 H 3.689217 3.215296 2.121422 4.194564 4.760473 23 H 3.677953 3.204098 2.121039 4.197034 4.751424 16 17 18 19 20 16 H 0.000000 17 H 2.497233 0.000000 18 C 3.995531 3.527091 0.000000 19 H 4.760656 4.194715 1.124986 0.000000 20 H 4.751240 4.196887 1.128040 1.803858 0.000000 21 C 3.495286 2.190911 1.521780 2.168991 2.167764 22 H 4.134981 2.499903 2.168995 2.259812 2.888413 23 H 4.126826 2.511764 2.167758 2.888266 2.251782 21 22 23 21 C 0.000000 22 H 1.124987 0.000000 23 H 1.128038 1.803859 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1032634 0.6743620 0.5686099 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1867484534 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.929425996064E-01 A.U. after 11 cycles Convg = 0.6848D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=5.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.67D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.77D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.77D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324979 0.000007405 -0.000174182 2 6 -0.001178093 -0.000012312 -0.000632601 3 6 -0.001178057 0.000012450 -0.000632590 4 6 -0.000324911 -0.000007349 -0.000174167 5 1 -0.000152118 0.000013730 -0.000059403 6 1 -0.000152113 -0.000013708 -0.000059402 7 8 0.000260692 -0.000000015 0.000134110 8 8 -0.000036744 0.000025634 0.000004748 9 8 -0.000036555 -0.000025622 0.000004797 10 6 0.000491218 0.000005787 0.000252717 11 6 0.000716005 -0.000003299 0.000393163 12 6 0.000715845 0.000003244 0.000393080 13 6 0.000491007 -0.000005848 0.000252609 14 1 0.000041047 0.000000407 0.000021482 15 1 0.000074125 0.000001123 0.000045468 16 1 0.000074098 -0.000001120 0.000045446 17 1 0.000041011 -0.000000411 0.000021462 18 6 0.000219570 -0.000003069 0.000083984 19 1 -0.000003224 0.000000928 0.000012402 20 1 0.000022858 0.000001359 -0.000014837 21 6 0.000219649 0.000002983 0.000084087 22 1 -0.000003178 -0.000000930 0.000012418 23 1 0.000022848 -0.000001366 -0.000014790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178093 RMS 0.000296555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.40827 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604584 -1.136715 -0.370041 2 6 0 -0.878512 -0.674541 -1.594792 3 6 0 -0.878390 0.674445 -1.594851 4 6 0 -1.604376 1.136858 -0.370139 5 1 0 -0.446713 -1.380158 -2.305154 6 1 0 -0.446464 1.379921 -2.305276 7 8 0 -2.032500 0.000142 0.345802 8 8 0 -1.880581 -2.221937 0.106720 9 8 0 -1.880167 2.222173 0.106530 10 6 0 1.966931 -1.408993 0.456727 11 6 0 2.561271 -0.724576 -0.533432 12 6 0 2.561549 0.723521 -0.533870 13 6 0 1.967522 1.408765 0.455904 14 1 0 1.971781 -2.510398 0.476577 15 1 0 3.076626 -1.232067 -1.362233 16 1 0 3.077057 1.230312 -1.363004 17 1 0 1.972804 2.510180 0.475092 18 6 0 1.266365 -0.760524 1.590292 19 1 0 1.730532 -1.129441 2.546347 20 1 0 0.198878 -1.125151 1.593445 21 6 0 1.266797 0.761252 1.589918 22 1 0 1.731367 1.130381 2.545697 23 1 0 0.199519 1.126480 1.593104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496930 0.000000 3 C 2.303870 1.348986 0.000000 4 C 2.273572 2.303870 1.496930 0.000000 5 H 2.268169 1.090394 2.216364 3.379324 0.000000 6 H 3.379324 2.216363 1.090394 2.268169 2.760079 7 O 1.409960 2.356436 2.356436 1.409959 3.383418 8 O 1.217038 2.508728 3.505533 3.403701 2.929454 9 O 3.403702 3.505533 2.508728 1.217039 4.565938 10 C 3.676058 3.583949 4.079894 4.463104 3.668037 11 C 4.189380 3.600152 3.862012 4.565546 3.552007 12 C 4.565522 3.861885 3.600177 4.189581 4.075850 13 C 4.463362 4.079881 3.583859 3.676239 4.607610 14 H 3.923539 3.973048 4.749475 5.177673 3.855461 15 H 4.786153 4.001004 4.396709 5.339272 3.650335 16 H 5.339153 4.396444 4.001038 4.786473 4.485438 17 H 5.178011 4.749407 3.972895 3.923856 5.358970 18 C 3.496681 3.840918 4.099299 3.960366 4.300359 19 H 4.430392 4.915595 5.216321 4.976305 5.323562 20 H 2.666062 3.395390 3.816318 3.496294 3.959910 21 C 3.960877 4.099541 3.840849 3.496647 4.763753 22 H 4.976929 5.216595 4.915572 4.430499 5.880271 23 H 3.497252 3.816871 3.395480 2.666171 4.679451 6 7 8 9 10 6 H 0.000000 7 O 3.383418 0.000000 8 O 4.565938 2.240062 0.000000 9 O 2.929454 2.240062 4.444110 0.000000 10 C 4.607730 4.241865 3.948003 5.301713 0.000000 11 C 4.076127 4.732970 4.730954 5.368356 1.342416 12 C 3.552026 4.733117 5.368296 4.731270 2.425380 13 C 3.667735 4.242231 5.302058 3.948216 2.817758 14 H 5.359216 4.728021 3.880811 6.113237 1.101594 15 H 4.485975 5.526200 5.264177 6.217622 2.138069 16 H 3.650406 5.526383 6.217418 5.264731 3.392599 17 H 3.854970 4.728580 6.113689 3.881259 3.919220 18 C 4.763480 3.606921 3.773590 4.582433 1.481984 19 H 5.880005 4.503195 4.492823 5.497561 2.121449 20 H 4.678875 2.793196 2.781625 4.211641 2.121015 21 C 4.300065 3.607281 4.583152 3.773343 2.546423 22 H 5.323266 4.503740 5.498437 4.492741 3.296621 23 H 3.959658 2.793977 4.212843 2.781283 3.292981 11 12 13 14 15 11 C 0.000000 12 C 1.448098 0.000000 13 C 2.425380 1.342416 0.000000 14 H 2.134661 3.439050 3.919220 0.000000 15 H 1.100021 2.185363 3.392598 2.497205 0.000000 16 H 2.185363 1.100021 2.138069 4.312610 2.462379 17 H 3.439049 2.134660 1.101594 5.020578 4.312608 18 C 2.487626 2.896888 2.546423 2.190898 3.495254 19 H 3.215444 3.689417 3.296757 2.499838 4.135153 20 H 3.203899 3.677672 3.292846 2.511870 4.126608 21 C 2.896889 2.487626 1.481984 3.527070 3.995496 22 H 3.689261 3.215349 2.121438 4.194559 4.760545 23 H 3.677831 3.203995 2.121025 4.196955 4.751263 16 17 18 19 20 16 H 0.000000 17 H 2.497205 0.000000 18 C 3.995496 3.527071 0.000000 19 H 4.760734 4.194715 1.124985 0.000000 20 H 4.751074 4.196803 1.128047 1.803886 0.000000 21 C 3.495255 2.190898 1.521775 2.168992 2.167713 22 H 4.135070 2.499908 2.168996 2.259822 2.888379 23 H 4.126691 2.511796 2.167706 2.888227 2.251631 21 22 23 21 C 0.000000 22 H 1.124986 0.000000 23 H 1.128045 1.803887 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1021526 0.6702735 0.5659987 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7817495260 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.931366953628E-01 A.U. after 11 cycles Convg = 0.8111D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=5.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.70D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.13D-07 Max=9.95D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299563 0.000007197 -0.000161708 2 6 -0.001113947 -0.000012328 -0.000583454 3 6 -0.001113907 0.000012461 -0.000583442 4 6 -0.000299492 -0.000007149 -0.000161690 5 1 -0.000144562 0.000013825 -0.000053124 6 1 -0.000144556 -0.000013804 -0.000053123 7 8 0.000263074 -0.000000010 0.000120128 8 8 -0.000019495 0.000026208 0.000005973 9 8 -0.000019311 -0.000026199 0.000006027 10 6 0.000455087 0.000006398 0.000232848 11 6 0.000677691 -0.000003825 0.000374245 12 6 0.000677532 0.000003776 0.000374160 13 6 0.000454878 -0.000006456 0.000232738 14 1 0.000037845 0.000000444 0.000019745 15 1 0.000070513 0.000001238 0.000044139 16 1 0.000070487 -0.000001234 0.000044116 17 1 0.000037808 -0.000000448 0.000019725 18 6 0.000189584 -0.000003337 0.000066701 19 1 -0.000005456 0.000001021 0.000010300 20 1 0.000020771 0.000001386 -0.000015737 21 6 0.000189668 0.000003252 0.000066807 22 1 -0.000005409 -0.000001024 0.000010318 23 1 0.000020760 -0.000001393 -0.000015690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113947 RMS 0.000278431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 11.67359 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609608 -1.136710 -0.372492 2 6 0 -0.896610 -0.674533 -1.604924 3 6 0 -0.896488 0.674438 -1.604984 4 6 0 -1.609398 1.136853 -0.372590 5 1 0 -0.472644 -1.380189 -2.319956 6 1 0 -0.472394 1.379955 -2.320078 7 8 0 -2.029587 0.000142 0.348027 8 8 0 -1.880839 -2.221921 0.106997 9 8 0 -1.880423 2.222157 0.106807 10 6 0 1.974383 -1.408983 0.460553 11 6 0 2.572543 -0.724570 -0.527287 12 6 0 2.572819 0.723514 -0.527726 13 6 0 1.974971 1.408754 0.459729 14 1 0 1.979162 -2.510379 0.480409 15 1 0 3.091021 -1.232055 -1.354135 16 1 0 3.091447 1.230299 -1.354909 17 1 0 1.980177 2.510160 0.478921 18 6 0 1.269339 -0.760522 1.591324 19 1 0 1.729666 -1.129445 2.549231 20 1 0 0.201817 -1.125079 1.590196 21 6 0 1.269773 0.761249 1.590952 22 1 0 1.730510 1.130384 2.548581 23 1 0 0.202458 1.126407 1.589864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496951 0.000000 3 C 2.303873 1.348971 0.000000 4 C 2.273563 2.303874 1.496951 0.000000 5 H 2.268168 1.090398 2.216376 3.379341 0.000000 6 H 3.379341 2.216376 1.090398 2.268168 2.760144 7 O 1.409951 2.356447 2.356447 1.409950 3.383418 8 O 1.217029 2.508742 3.505527 3.403681 2.929441 9 O 3.403682 3.505527 2.508742 1.217029 4.565952 10 C 3.689592 3.612232 4.104752 4.474248 3.704052 11 C 4.205259 3.633019 3.892663 4.580115 3.593975 12 C 4.580090 3.892535 3.633040 4.205455 4.112481 13 C 4.474504 4.104736 3.612137 3.689768 4.636342 14 H 3.936201 3.998626 4.770879 5.187260 3.889823 15 H 4.802981 4.034220 4.426948 5.354353 3.695195 16 H 5.354231 4.426680 4.034246 4.803293 4.522025 17 H 5.187592 4.770805 3.998466 3.936507 5.383758 18 C 3.505200 3.861960 4.119017 3.967886 4.326269 19 H 4.437034 4.935715 5.235282 4.982218 5.349955 20 H 2.670868 3.408566 3.828016 3.499909 3.976086 21 C 3.968399 4.119261 3.861894 3.505168 4.787168 22 H 4.982847 5.235560 4.935697 4.437146 5.904195 23 H 3.500874 3.828578 3.408667 2.670984 4.693131 6 7 8 9 10 6 H 0.000000 7 O 3.383418 0.000000 8 O 4.565951 2.240041 0.000000 9 O 2.929440 2.240041 4.444077 0.000000 10 C 4.636464 4.246183 3.955832 5.307527 0.000000 11 C 4.112756 4.740357 4.740989 5.377190 1.342402 12 C 3.593989 4.740501 5.377130 4.741299 2.425359 13 C 3.703748 4.246546 5.307870 3.956039 2.817737 14 H 5.384008 4.731840 3.888734 6.118240 1.101586 15 H 4.522562 5.535006 5.275806 6.227454 2.138055 16 H 3.695255 5.535184 6.227248 5.276351 3.392572 17 H 3.889326 4.732391 6.118689 3.889170 3.919190 18 C 4.786892 3.606565 3.776577 4.584884 1.481969 19 H 5.903924 4.500361 4.493747 5.498310 2.121462 20 H 4.692547 2.790747 2.782156 4.211906 2.121011 21 C 4.325979 3.606927 4.585606 3.776330 2.546406 22 H 5.349665 4.500912 5.499193 4.493669 3.296622 23 H 3.975847 2.791533 4.213113 2.781819 3.292911 11 12 13 14 15 11 C 0.000000 12 C 1.448084 0.000000 13 C 2.425358 1.342402 0.000000 14 H 2.134635 3.439016 3.919189 0.000000 15 H 1.100017 2.185345 3.392571 2.497178 0.000000 16 H 2.185345 1.100017 2.138055 4.312568 2.462354 17 H 3.439015 2.134634 1.101585 5.020539 4.312567 18 C 2.487598 2.896860 2.546406 2.190885 3.495225 19 H 3.215482 3.689448 3.296763 2.499850 4.135225 20 H 3.203823 3.677573 3.292771 2.511899 4.126503 21 C 2.896861 2.487599 1.481969 3.527051 3.995465 22 H 3.689287 3.215384 2.121451 4.194558 4.760599 23 H 3.677737 3.203923 2.121021 4.196877 4.751134 16 17 18 19 20 16 H 0.000000 17 H 2.497178 0.000000 18 C 3.995465 3.527051 0.000000 19 H 4.760793 4.194718 1.124985 0.000000 20 H 4.750938 4.196720 1.128055 1.803910 0.000000 21 C 3.495226 2.190885 1.521771 2.168991 2.167664 22 H 4.135139 2.499922 2.168996 2.259829 2.888342 23 H 4.126590 2.511823 2.167657 2.888185 2.251486 21 22 23 21 C 0.000000 22 H 1.124986 0.000000 23 H 1.128053 1.803911 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1011176 0.6662780 0.5634229 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3876097961 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.933187994664E-01 A.U. after 11 cycles Convg = 0.8133D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=5.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.63D-07 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=9.85D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.67D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275338 0.000006972 -0.000149897 2 6 -0.001051266 -0.000012356 -0.000536369 3 6 -0.001051225 0.000012485 -0.000536355 4 6 -0.000275272 -0.000006922 -0.000149878 5 1 -0.000137197 0.000013928 -0.000047105 6 1 -0.000137192 -0.000013907 -0.000047105 7 8 0.000263698 -0.000000013 0.000106295 8 8 -0.000003835 0.000026803 0.000006768 9 8 -0.000003646 -0.000026800 0.000006820 10 6 0.000420771 0.000007032 0.000214104 11 6 0.000639697 -0.000004348 0.000355629 12 6 0.000639535 0.000004304 0.000355543 13 6 0.000420565 -0.000007086 0.000213993 14 1 0.000034834 0.000000484 0.000018122 15 1 0.000066842 0.000001358 0.000042798 16 1 0.000066817 -0.000001352 0.000042775 17 1 0.000034798 -0.000000488 0.000018102 18 6 0.000162164 -0.000003616 0.000050969 19 1 -0.000007442 0.000001114 0.000008287 20 1 0.000018925 0.000001423 -0.000016463 21 6 0.000162248 0.000003530 0.000051076 22 1 -0.000007394 -0.000001116 0.000008308 23 1 0.000018911 -0.000001428 -0.000016416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051266 RMS 0.000260969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 11.93888 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614539 -1.136705 -0.374897 2 6 0 -0.914802 -0.674525 -1.614927 3 6 0 -0.914678 0.674433 -1.614986 4 6 0 -1.614328 1.136850 -0.374994 5 1 0 -0.498750 -1.380218 -2.334563 6 1 0 -0.498498 1.379986 -2.334685 7 8 0 -2.026480 0.000142 0.350240 8 8 0 -1.880912 -2.221906 0.107308 9 8 0 -1.880494 2.222142 0.107119 10 6 0 1.981727 -1.408973 0.464313 11 6 0 2.583896 -0.724565 -0.521073 12 6 0 2.584169 0.723508 -0.521514 13 6 0 1.982311 1.408743 0.463487 14 1 0 1.986407 -2.510361 0.484162 15 1 0 3.105641 -1.232044 -1.345863 16 1 0 3.106060 1.230287 -1.346641 17 1 0 1.987415 2.510141 0.482669 18 6 0 1.272033 -0.760521 1.592157 19 1 0 1.728366 -1.129447 2.551972 20 1 0 0.204493 -1.125011 1.586593 21 6 0 1.272469 0.761246 1.591787 22 1 0 1.729219 1.130384 2.551323 23 1 0 0.205136 1.126336 1.586271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496970 0.000000 3 C 2.303877 1.348958 0.000000 4 C 2.273555 2.303877 1.496970 0.000000 5 H 2.268166 1.090403 2.216388 3.379357 0.000000 6 H 3.379357 2.216388 1.090403 2.268167 2.760204 7 O 1.409944 2.356456 2.356456 1.409942 3.383419 8 O 1.217019 2.508755 3.505521 3.403663 2.929428 9 O 3.403664 3.505522 2.508754 1.217020 4.565964 10 C 3.702909 3.640402 4.129555 4.485227 3.739960 11 C 4.221148 3.666048 3.923501 4.594703 3.636115 12 C 4.594676 3.923371 3.666064 4.221339 4.149361 13 C 4.485479 4.129536 3.640303 3.703078 4.665088 14 H 3.948636 4.024112 4.792247 5.196690 3.924085 15 H 4.819955 4.067822 4.457583 5.369576 3.740470 16 H 5.369451 4.457310 4.067840 4.820259 4.559099 17 H 5.197016 4.792167 4.023944 3.948933 5.408577 18 C 3.513278 3.882658 4.138426 3.975020 4.351877 19 H 4.443155 4.955435 5.253875 4.987668 5.375980 20 H 2.675155 3.421328 3.839355 3.503134 3.991885 21 C 3.975536 4.138672 3.882595 3.513247 4.810334 22 H 4.988304 5.254158 4.955423 4.443274 5.927803 23 H 3.504106 3.839926 3.421439 2.675280 4.706508 6 7 8 9 10 6 H 0.000000 7 O 3.383418 0.000000 8 O 4.565964 2.240023 0.000000 9 O 2.929427 2.240023 4.444048 0.000000 10 C 4.665211 4.250216 3.963369 5.313128 0.000000 11 C 4.149636 4.747627 4.750938 5.385953 1.342389 12 C 3.636123 4.747768 5.385892 4.751242 2.425338 13 C 3.739653 4.250574 5.313470 3.963568 2.817716 14 H 5.408831 4.735380 3.896330 6.123044 1.101577 15 H 4.559637 5.543799 5.287461 6.237314 2.138042 16 H 3.740519 5.543972 6.237107 5.287997 3.392547 17 H 3.923582 4.735925 6.123489 3.896755 3.919161 18 C 4.810056 3.605712 3.779086 4.586943 1.481954 19 H 5.927528 4.496940 4.494078 5.498575 2.121473 20 H 4.705913 2.787791 2.782154 4.211822 2.121015 21 C 4.351591 3.606076 4.587667 3.778840 2.546389 22 H 5.375695 4.497498 5.499464 4.494006 3.296620 23 H 3.991658 2.788583 4.213034 2.781822 3.292850 11 12 13 14 15 11 C 0.000000 12 C 1.448072 0.000000 13 C 2.425338 1.342389 0.000000 14 H 2.134610 3.438984 3.919160 0.000000 15 H 1.100013 2.185329 3.392546 2.497152 0.000000 16 H 2.185329 1.100013 2.138042 4.312529 2.462331 17 H 3.438983 2.134609 1.101577 5.020502 4.312528 18 C 2.487574 2.896834 2.546389 2.190873 3.495198 19 H 3.215505 3.689466 3.296766 2.499870 4.135278 20 H 3.203775 3.677498 3.292705 2.511925 4.126428 21 C 2.896835 2.487574 1.481954 3.527032 3.995436 22 H 3.689299 3.215403 2.121461 4.194559 4.760636 23 H 3.677667 3.203878 2.121025 4.196801 4.751031 16 17 18 19 20 16 H 0.000000 17 H 2.497152 0.000000 18 C 3.995436 3.527033 0.000000 19 H 4.760837 4.194725 1.124984 0.000000 20 H 4.750829 4.196639 1.128063 1.803931 0.000000 21 C 3.495199 2.190873 1.521767 2.168990 2.167617 22 H 4.135190 2.499945 2.168995 2.259831 2.888304 23 H 4.126517 2.511846 2.167610 2.888142 2.251347 21 22 23 21 C 0.000000 22 H 1.124986 0.000000 23 H 1.128061 1.803932 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1001595 0.6623756 0.5608834 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0044490888 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.934893777257E-01 A.U. after 11 cycles Convg = 0.7829D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.65D-06 Max=5.17D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-07 Max=9.35D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252363 0.000006726 -0.000138771 2 6 -0.000990451 -0.000012407 -0.000491522 3 6 -0.000990415 0.000012531 -0.000491511 4 6 -0.000252292 -0.000006678 -0.000138748 5 1 -0.000130066 0.000014046 -0.000041355 6 1 -0.000130061 -0.000014025 -0.000041354 7 8 0.000262896 -0.000000015 0.000092789 8 8 0.000010319 0.000027431 0.000007187 9 8 0.000010505 -0.000027429 0.000007236 10 6 0.000388294 0.000007689 0.000196463 11 6 0.000602377 -0.000004877 0.000337488 12 6 0.000602215 0.000004839 0.000337400 13 6 0.000388091 -0.000007741 0.000196353 14 1 0.000032005 0.000000528 0.000016606 15 1 0.000063156 0.000001485 0.000041473 16 1 0.000063133 -0.000001479 0.000041449 17 1 0.000031972 -0.000000532 0.000016586 18 6 0.000137178 -0.000003909 0.000036694 19 1 -0.000009200 0.000001210 0.000006363 20 1 0.000017307 0.000001465 -0.000017029 21 6 0.000137260 0.000003821 0.000036801 22 1 -0.000009151 -0.000001211 0.000006385 23 1 0.000017291 -0.000001470 -0.000016983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990451 RMS 0.000244248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 12.20416 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619375 -1.136702 -0.377253 2 6 0 -0.933082 -0.674518 -1.624793 3 6 0 -0.932958 0.674428 -1.624852 4 6 0 -1.619163 1.136847 -0.377351 5 1 0 -0.525031 -1.380244 -2.348971 6 1 0 -0.524778 1.380016 -2.349093 7 8 0 -2.023180 0.000142 0.352437 8 8 0 -1.880797 -2.221892 0.107654 9 8 0 -1.880375 2.222129 0.107466 10 6 0 1.988958 -1.408963 0.468005 11 6 0 2.595323 -0.724559 -0.514792 12 6 0 2.595593 0.723502 -0.515235 13 6 0 1.989538 1.408732 0.467177 14 1 0 1.993518 -2.510344 0.487835 15 1 0 3.120473 -1.232034 -1.337415 16 1 0 3.120886 1.230277 -1.338197 17 1 0 1.994517 2.510123 0.486338 18 6 0 1.274446 -0.760520 1.592789 19 1 0 1.726628 -1.129447 2.554566 20 1 0 0.206908 -1.124944 1.582631 21 6 0 1.274883 0.761244 1.592421 22 1 0 1.727491 1.130384 2.553917 23 1 0 0.207552 1.126268 1.582320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496986 0.000000 3 C 2.303880 1.348946 0.000000 4 C 2.273549 2.303880 1.496987 0.000000 5 H 2.268165 1.090408 2.216400 3.379373 0.000000 6 H 3.379373 2.216400 1.090407 2.268166 2.760260 7 O 1.409936 2.356464 2.356463 1.409935 3.383419 8 O 1.217010 2.508765 3.505517 3.403647 2.929416 9 O 3.403648 3.505517 2.508765 1.217011 4.565975 10 C 3.716000 3.668451 4.154295 4.496033 3.775755 11 C 4.237035 3.699223 3.954512 4.609297 3.678417 12 C 4.609269 3.954381 3.699234 4.237220 4.186482 13 C 4.496282 4.154273 3.668347 3.716163 4.693841 14 H 3.960842 4.049499 4.813573 5.205959 3.958243 15 H 4.837062 4.101795 4.488599 5.384930 3.786148 16 H 5.384801 4.488323 4.101803 4.837357 4.596651 17 H 5.206279 4.813486 4.049322 3.961127 5.433420 18 C 3.520906 3.903000 4.157514 3.981761 4.377174 19 H 4.448748 4.974742 5.272087 4.992649 5.401624 20 H 2.678917 3.433661 3.850322 3.505961 4.007295 21 C 3.982279 4.157762 3.902940 3.520877 4.833243 22 H 4.993291 5.272375 4.974736 4.448872 5.951086 23 H 3.506940 3.850903 3.433785 2.679050 4.719570 6 7 8 9 10 6 H 0.000000 7 O 3.383419 0.000000 8 O 4.565975 2.240006 0.000000 9 O 2.929416 2.240006 4.444021 0.000000 10 C 4.693965 4.253961 3.970606 5.318511 0.000000 11 C 4.186756 4.754772 4.760787 5.394632 1.342378 12 C 3.678419 4.754910 5.394572 4.761085 2.425319 13 C 3.775445 4.254315 5.318852 3.970798 2.817696 14 H 5.433679 4.738643 3.903595 6.127645 1.101569 15 H 4.597189 5.552570 5.299127 6.247192 2.138030 16 H 3.786185 5.552738 6.246982 5.299654 3.392524 17 H 3.957734 4.739180 6.128085 3.904008 3.919133 18 C 4.832963 3.604361 3.781110 4.588603 1.481940 19 H 5.950806 4.492928 4.493810 5.498348 2.121481 20 H 4.718966 2.784329 2.781612 4.211385 2.121028 21 C 4.376892 3.604727 4.589330 3.780864 2.546373 22 H 5.401346 4.493495 5.499245 4.493743 3.296616 23 H 4.007081 2.785128 4.212603 2.781285 3.292796 11 12 13 14 15 11 C 0.000000 12 C 1.448061 0.000000 13 C 2.425319 1.342378 0.000000 14 H 2.134586 3.438953 3.919133 0.000000 15 H 1.100010 2.185314 3.392523 2.497127 0.000000 16 H 2.185314 1.100010 2.138030 4.312493 2.462311 17 H 3.438953 2.134586 1.101568 5.020467 4.312492 18 C 2.487551 2.896811 2.546373 2.190861 3.495174 19 H 3.215513 3.689471 3.296766 2.499896 4.135316 20 H 3.203751 3.677446 3.292647 2.511949 4.126379 21 C 2.896812 2.487552 1.481940 3.527015 3.995410 22 H 3.689298 3.215408 2.121469 4.194564 4.760660 23 H 3.677621 3.203857 2.121039 4.196728 4.750953 16 17 18 19 20 16 H 0.000000 17 H 2.497127 0.000000 18 C 3.995409 3.527016 0.000000 19 H 4.760867 4.194735 1.124985 0.000000 20 H 4.750745 4.196560 1.128072 1.803948 0.000000 21 C 3.495174 2.190861 1.521764 2.168988 2.167573 22 H 4.135225 2.499974 2.168993 2.259831 2.888265 23 H 4.126471 2.511867 2.167566 2.888097 2.251213 21 22 23 21 C 0.000000 22 H 1.124986 0.000000 23 H 1.128069 1.803949 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992794 0.6585668 0.5583812 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6324144602 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.936489445082E-01 A.U. after 11 cycles Convg = 0.9208D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.93D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.49D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.68D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230680 0.000006463 -0.000128348 2 6 -0.000931850 -0.000012477 -0.000449058 3 6 -0.000931808 0.000012599 -0.000449040 4 6 -0.000230609 -0.000006416 -0.000128332 5 1 -0.000123198 0.000014180 -0.000035883 6 1 -0.000123193 -0.000014159 -0.000035882 7 8 0.000260940 -0.000000016 0.000079740 8 8 0.000023034 0.000028086 0.000007282 9 8 0.000023221 -0.000028087 0.000007334 10 6 0.000357676 0.000008372 0.000179923 11 6 0.000566015 -0.000005402 0.000319950 12 6 0.000565858 0.000005369 0.000319866 13 6 0.000357475 -0.000008422 0.000179807 14 1 0.000029363 0.000000575 0.000015198 15 1 0.000059498 0.000001618 0.000040185 16 1 0.000059474 -0.000001611 0.000040160 17 1 0.000029328 -0.000000579 0.000015177 18 6 0.000114512 -0.000004214 0.000023797 19 1 -0.000010744 0.000001307 0.000004523 20 1 0.000015906 0.000001517 -0.000017448 21 6 0.000114590 0.000004126 0.000023902 22 1 -0.000010695 -0.000001309 0.000004547 23 1 0.000015888 -0.000001522 -0.000017401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931850 RMS 0.000228332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.46950 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624113 -1.136699 -0.379562 2 6 0 -0.951453 -0.674512 -1.634522 3 6 0 -0.951328 0.674424 -1.634581 4 6 0 -1.623899 1.136845 -0.379659 5 1 0 -0.551497 -1.380269 -2.363180 6 1 0 -0.551242 1.380043 -2.363300 7 8 0 -2.019686 0.000142 0.354616 8 8 0 -1.880487 -2.221880 0.108033 9 8 0 -1.880062 2.222117 0.107846 10 6 0 1.996076 -1.408954 0.471631 11 6 0 2.606819 -0.724554 -0.508440 12 6 0 2.607086 0.723496 -0.508885 13 6 0 1.996652 1.408723 0.470801 14 1 0 2.000494 -2.510328 0.491432 15 1 0 3.135515 -1.232025 -1.328787 16 1 0 3.135920 1.230267 -1.329574 17 1 0 2.001485 2.510106 0.489930 18 6 0 1.276574 -0.760518 1.593217 19 1 0 1.724447 -1.129446 2.557008 20 1 0 0.209061 -1.124880 1.578305 21 6 0 1.277013 0.761241 1.592851 22 1 0 1.725320 1.130381 2.556360 23 1 0 0.209706 1.126202 1.578006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497001 0.000000 3 C 2.303883 1.348936 0.000000 4 C 2.273544 2.303884 1.497002 0.000000 5 H 2.268164 1.090412 2.216412 3.379388 0.000000 6 H 3.379388 2.216412 1.090412 2.268165 2.760312 7 O 1.409930 2.356470 2.356469 1.409929 3.383419 8 O 1.217002 2.508775 3.505512 3.403633 2.929405 9 O 3.403633 3.505513 2.508774 1.217002 4.565986 10 C 3.728864 3.696379 4.178970 4.506663 3.811443 11 C 4.252912 3.732542 3.985693 4.623891 3.720884 12 C 4.623862 3.985560 3.732548 4.253092 4.223846 13 C 4.506909 4.178944 3.696270 3.729020 4.722603 14 H 3.972816 4.074788 4.834856 5.215065 3.992305 15 H 4.854294 4.136134 4.519994 5.400408 3.832231 16 H 5.400275 4.519712 4.136132 4.854580 4.634682 17 H 5.215378 4.834763 4.074602 3.973089 5.458293 18 C 3.528081 3.922984 4.176277 3.988104 4.402159 19 H 4.453803 4.993630 5.289910 4.997151 5.426885 20 H 2.682147 3.445560 3.860911 3.508385 4.022309 21 C 3.988625 4.176528 3.922927 3.528054 4.855892 22 H 4.997800 5.290204 4.993629 4.453933 5.974038 23 H 3.509372 3.861502 3.445696 2.682289 4.732311 6 7 8 9 10 6 H 0.000000 7 O 3.383419 0.000000 8 O 4.565986 2.239991 0.000000 9 O 2.929405 2.239991 4.443997 0.000000 10 C 4.722729 4.257416 3.977536 5.323670 0.000000 11 C 4.224120 4.761785 4.770528 5.403220 1.342367 12 C 3.720880 4.761921 5.403160 4.770820 2.425302 13 C 3.811130 4.257765 5.324009 3.977720 2.817677 14 H 5.458557 4.741627 3.910526 6.132038 1.101560 15 H 4.635223 5.561310 5.310794 6.257077 2.138020 16 H 3.832256 5.561472 6.256866 5.311311 3.392503 17 H 3.991788 4.742156 6.132474 3.910925 3.919107 18 C 4.855609 3.602509 3.782642 4.589858 1.481927 19 H 5.973754 4.488322 4.492932 5.497623 2.121487 20 H 4.731696 2.780360 2.780525 4.210591 2.121049 21 C 4.401882 3.602877 4.590588 3.782396 2.546357 22 H 5.426613 4.488896 5.498528 4.492871 3.296609 23 H 4.022110 2.781166 4.211814 2.780203 3.292750 11 12 13 14 15 11 C 0.000000 12 C 1.448051 0.000000 13 C 2.425302 1.342367 0.000000 14 H 2.134563 3.438925 3.919107 0.000000 15 H 1.100006 2.185300 3.392502 2.497103 0.000000 16 H 2.185300 1.100006 2.138020 4.312459 2.462292 17 H 3.438924 2.134563 1.101560 5.020434 4.312458 18 C 2.487530 2.896790 2.546357 2.190850 3.495151 19 H 3.215508 3.689464 3.296765 2.499928 4.135340 20 H 3.203749 3.677415 3.292596 2.511970 4.126354 21 C 2.896791 2.487531 1.481927 3.526998 3.995385 22 H 3.689286 3.215399 2.121474 4.194570 4.760670 23 H 3.677596 3.203859 2.121060 4.196656 4.750898 16 17 18 19 20 16 H 0.000000 17 H 2.497103 0.000000 18 C 3.995385 3.526999 0.000000 19 H 4.760885 4.194747 1.124985 0.000000 20 H 4.750682 4.196483 1.128081 1.803961 0.000000 21 C 3.495152 2.190850 1.521760 2.168985 2.167530 22 H 4.135245 2.500009 2.168991 2.259828 2.888224 23 H 4.126449 2.511886 2.167523 2.888051 2.251083 21 22 23 21 C 0.000000 22 H 1.124986 0.000000 23 H 1.128079 1.803963 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984784 0.6548512 0.5559167 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2715479641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.937980987296E-01 A.U. after 11 cycles Convg = 0.9205D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=5.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.41D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.42D-07 Max=9.40D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210314 0.000006191 -0.000118643 2 6 -0.000875725 -0.000012576 -0.000409016 3 6 -0.000875686 0.000012693 -0.000409004 4 6 -0.000210246 -0.000006147 -0.000118621 5 1 -0.000116627 0.000014338 -0.000030680 6 1 -0.000116622 -0.000014317 -0.000030680 7 8 0.000258075 -0.000000015 0.000067183 8 8 0.000034389 0.000028785 0.000007062 9 8 0.000034576 -0.000028786 0.000007112 10 6 0.000328940 0.000009092 0.000164462 11 6 0.000530833 -0.000005955 0.000303135 12 6 0.000530675 0.000005927 0.000303047 13 6 0.000328739 -0.000009140 0.000164345 14 1 0.000026889 0.000000626 0.000013887 15 1 0.000055882 0.000001760 0.000038946 16 1 0.000055859 -0.000001751 0.000038920 17 1 0.000026854 -0.000000630 0.000013865 18 6 0.000094071 -0.000004533 0.000012217 19 1 -0.000012087 0.000001410 0.000002763 20 1 0.000014719 0.000001575 -0.000017728 21 6 0.000094147 0.000004442 0.000012321 22 1 -0.000012039 -0.000001411 0.000002790 23 1 0.000014696 -0.000001580 -0.000017683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875725 RMS 0.000213265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.73484 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628748 -1.136697 -0.381822 2 6 0 -0.969906 -0.674506 -1.644106 3 6 0 -0.969780 0.674421 -1.644164 4 6 0 -1.628532 1.136844 -0.381918 5 1 0 -0.578138 -1.380291 -2.377178 6 1 0 -0.577882 1.380069 -2.377298 7 8 0 -2.015997 0.000142 0.356773 8 8 0 -1.879977 -2.221869 0.108444 9 8 0 -1.879550 2.222106 0.108257 10 6 0 2.003075 -1.408946 0.475188 11 6 0 2.618372 -0.724550 -0.502019 12 6 0 2.618636 0.723491 -0.502466 13 6 0 2.003646 1.408713 0.474356 14 1 0 2.007332 -2.510313 0.494950 15 1 0 3.150749 -1.232016 -1.319980 16 1 0 3.151147 1.230258 -1.320772 17 1 0 2.008313 2.510090 0.493443 18 6 0 1.278417 -0.760517 1.593438 19 1 0 1.721822 -1.129444 2.559294 20 1 0 0.210952 -1.124818 1.573614 21 6 0 1.278858 0.761239 1.593074 22 1 0 1.722706 1.130378 2.558647 23 1 0 0.211598 1.126139 1.573326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497015 0.000000 3 C 2.303887 1.348927 0.000000 4 C 2.273541 2.303887 1.497015 0.000000 5 H 2.268163 1.090417 2.216424 3.379402 0.000000 6 H 3.379402 2.216424 1.090417 2.268164 2.760361 7 O 1.409925 2.356475 2.356474 1.409924 3.383419 8 O 1.216994 2.508783 3.505508 3.403620 2.929395 9 O 3.403621 3.505508 2.508783 1.216994 4.565997 10 C 3.741487 3.724168 4.203563 4.517106 3.847009 11 C 4.268763 3.765980 4.017021 4.638470 3.763495 12 C 4.638439 4.016886 3.765981 4.268937 4.261433 13 C 4.517348 4.203534 3.724054 3.741635 4.751358 14 H 3.984549 4.099963 4.856083 5.223999 4.026255 15 H 4.871633 4.170812 4.551742 5.415993 3.878692 16 H 5.415856 4.551456 4.170801 4.871910 4.673172 17 H 5.224304 4.855982 4.099767 3.984809 5.483180 18 C 3.534794 3.942594 4.194700 3.994041 4.426817 19 H 4.458311 5.012080 5.307327 5.001166 5.451743 20 H 2.684840 3.457011 3.871109 3.510402 4.036916 21 C 3.994564 4.194954 3.942540 3.534768 4.878267 22 H 5.001822 5.307626 5.012086 4.458448 5.996642 23 H 3.511396 3.871711 3.457159 2.684991 4.744719 6 7 8 9 10 6 H 0.000000 7 O 3.383418 0.000000 8 O 4.565996 2.239978 0.000000 9 O 2.929394 2.239978 4.443974 0.000000 10 C 4.751487 4.260574 3.984149 5.328598 0.000000 11 C 4.261706 4.768656 4.780144 5.411702 1.342357 12 C 3.763484 4.768788 5.411642 4.780429 2.425285 13 C 3.846692 4.260918 5.328935 3.984325 2.817659 14 H 5.483449 4.744329 3.917112 6.136218 1.101553 15 H 4.673714 5.570007 5.322444 6.266955 2.138010 16 H 3.878704 5.570163 6.266742 5.322950 3.392483 17 H 4.025730 4.744848 6.136649 3.917496 3.919082 18 C 4.877981 3.600154 3.783677 4.590703 1.481915 19 H 5.996352 4.483119 4.491438 5.496394 2.121490 20 H 4.744094 2.775885 2.778890 4.209438 2.121078 21 C 4.426544 3.600524 4.591437 3.783431 2.546343 22 H 5.451477 4.483701 5.497306 4.491383 3.296600 23 H 4.036731 2.776697 4.210668 2.778574 3.292712 11 12 13 14 15 11 C 0.000000 12 C 1.448041 0.000000 13 C 2.425285 1.342357 0.000000 14 H 2.134541 3.438898 3.919082 0.000000 15 H 1.100003 2.185287 3.392482 2.497081 0.000000 16 H 2.185287 1.100003 2.138010 4.312428 2.462275 17 H 3.438897 2.134541 1.101552 5.020404 4.312426 18 C 2.487512 2.896770 2.546343 2.190840 3.495131 19 H 3.215491 3.689447 3.296761 2.499966 4.135350 20 H 3.203769 3.677403 3.292552 2.511990 4.126352 21 C 2.896771 2.487512 1.481915 3.526982 3.995363 22 H 3.689262 3.215379 2.121477 4.194578 4.760668 23 H 3.677590 3.203883 2.121089 4.196587 4.750865 16 17 18 19 20 16 H 0.000000 17 H 2.497081 0.000000 18 C 3.995363 3.526983 0.000000 19 H 4.760890 4.194762 1.124986 0.000000 20 H 4.750642 4.196407 1.128091 1.803972 0.000000 21 C 3.495131 2.190839 1.521756 2.168982 2.167490 22 H 4.135252 2.500049 2.168987 2.259822 2.888183 23 H 4.126450 2.511902 2.167482 2.888003 2.250957 21 22 23 21 C 0.000000 22 H 1.124987 0.000000 23 H 1.128089 1.803974 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977581 0.6512304 0.5534917 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9221134911 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.939373704392E-01 A.U. after 11 cycles Convg = 0.9335D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.99D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=5.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.35D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191307 0.000005916 -0.000109650 2 6 -0.000822280 -0.000012689 -0.000371510 3 6 -0.000822241 0.000012804 -0.000371497 4 6 -0.000191240 -0.000005871 -0.000109628 5 1 -0.000110355 0.000014502 -0.000025779 6 1 -0.000110349 -0.000014481 -0.000025779 7 8 0.000254440 -0.000000015 0.000055247 8 8 0.000044426 0.000029482 0.000006567 9 8 0.000044611 -0.000029486 0.000006614 10 6 0.000302095 0.000009833 0.000150087 11 6 0.000496999 -0.000006504 0.000287091 12 6 0.000496841 0.000006480 0.000287001 13 6 0.000301896 -0.000009879 0.000149969 14 1 0.000024592 0.000000680 0.000012675 15 1 0.000052345 0.000001906 0.000037765 16 1 0.000052321 -0.000001896 0.000037737 17 1 0.000024557 -0.000000683 0.000012654 18 6 0.000075788 -0.000004862 0.000001915 19 1 -0.000013235 0.000001513 0.000001093 20 1 0.000013725 0.000001637 -0.000017877 21 6 0.000075860 0.000004767 0.000002017 22 1 -0.000013189 -0.000001515 0.000001123 23 1 0.000013701 -0.000001641 -0.000017835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822280 RMS 0.000199081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 13.00014 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633274 -1.136696 -0.384031 2 6 0 -0.988433 -0.674501 -1.653537 3 6 0 -0.988306 0.674418 -1.653595 4 6 0 -1.633056 1.136844 -0.384127 5 1 0 -0.604950 -1.380313 -2.390959 6 1 0 -0.604691 1.380094 -2.391078 7 8 0 -2.012113 0.000142 0.358906 8 8 0 -1.879265 -2.221858 0.108885 9 8 0 -1.878834 2.222096 0.108699 10 6 0 2.009950 -1.408938 0.478678 11 6 0 2.629971 -0.724546 -0.495530 12 6 0 2.630231 0.723486 -0.495979 13 6 0 2.010516 1.408704 0.477843 14 1 0 2.014028 -2.510299 0.498390 15 1 0 3.166161 -1.232008 -1.310994 16 1 0 3.166551 1.230250 -1.311791 17 1 0 2.014998 2.510075 0.496878 18 6 0 1.279974 -0.760517 1.593451 19 1 0 1.718755 -1.129441 2.561419 20 1 0 0.212584 -1.124759 1.568559 21 6 0 1.280416 0.761236 1.593090 22 1 0 1.719649 1.130373 2.560773 23 1 0 0.213231 1.126077 1.568284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497027 0.000000 3 C 2.303890 1.348920 0.000000 4 C 2.273539 2.303891 1.497027 0.000000 5 H 2.268162 1.090422 2.216436 3.379416 0.000000 6 H 3.379416 2.216436 1.090422 2.268162 2.760407 7 O 1.409920 2.356478 2.356478 1.409919 3.383418 8 O 1.216986 2.508790 3.505504 3.403609 2.929385 9 O 3.403610 3.505505 2.508789 1.216986 4.566007 10 C 3.753859 3.751805 4.228061 4.527354 3.882439 11 C 4.284572 3.799517 4.048475 4.653019 3.806231 12 C 4.652986 4.048337 3.799512 4.284739 4.299222 13 C 4.527592 4.228028 3.751684 3.754000 4.780094 14 H 3.996031 4.125011 4.877241 5.232754 4.060080 15 H 4.889061 4.205805 4.583823 5.431669 3.925505 16 H 5.431527 4.583531 4.205784 4.889327 4.712097 17 H 5.233052 4.877131 4.124804 3.996278 5.508071 18 C 3.541040 3.961818 4.212772 3.999567 4.451136 19 H 4.462267 5.030079 5.324325 5.004690 5.476184 20 H 2.686995 3.468008 3.880909 3.512010 4.051105 21 C 4.000093 4.213028 3.961767 3.541015 4.900355 22 H 5.005353 5.324631 5.030091 4.462411 6.018883 23 H 3.513012 3.881522 3.468169 2.687155 4.756786 6 7 8 9 10 6 H 0.000000 7 O 3.383418 0.000000 8 O 4.566006 2.239965 0.000000 9 O 2.929384 2.239965 4.443954 0.000000 10 C 4.780225 4.263431 3.990436 5.333285 0.000000 11 C 4.299495 4.775372 4.789621 5.420065 1.342349 12 C 3.806213 4.775500 5.420006 4.789898 2.425271 13 C 3.882117 4.263770 5.333620 3.990603 2.817643 14 H 5.508347 4.746744 3.923346 6.140179 1.101545 15 H 4.712641 5.578645 5.334058 6.276809 2.138002 16 H 3.925504 5.578795 6.276594 5.334553 3.392465 17 H 4.059547 4.747254 6.140604 3.923715 3.919059 18 C 4.900067 3.597296 3.784210 4.591136 1.481903 19 H 6.018588 4.477320 4.489326 5.494659 2.121491 20 H 4.756150 2.770909 2.776708 4.207928 2.121114 21 C 4.450866 3.597669 4.591873 3.783964 2.546329 22 H 5.475925 4.477911 5.495579 4.489277 3.296589 23 H 4.050935 2.771729 4.209163 2.776397 3.292681 11 12 13 14 15 11 C 0.000000 12 C 1.448032 0.000000 13 C 2.425270 1.342349 0.000000 14 H 2.134521 3.438872 3.919059 0.000000 15 H 1.099999 2.185275 3.392465 2.497060 0.000000 16 H 2.185275 1.099999 2.138002 4.312398 2.462259 17 H 3.438872 2.134520 1.101545 5.020375 4.312397 18 C 2.487494 2.896752 2.546329 2.190829 3.495112 19 H 3.215462 3.689419 3.296755 2.500009 4.135346 20 H 3.203810 3.677410 3.292515 2.512008 4.126372 21 C 2.896753 2.487495 1.481903 3.526967 3.995342 22 H 3.689228 3.215346 2.121478 4.194589 4.760654 23 H 3.677604 3.203927 2.121126 4.196520 4.750853 16 17 18 19 20 16 H 0.000000 17 H 2.497060 0.000000 18 C 3.995342 3.526968 0.000000 19 H 4.760884 4.194779 1.124987 0.000000 20 H 4.750622 4.196334 1.128102 1.803980 0.000000 21 C 3.495112 2.190828 1.521753 2.168977 2.167451 22 H 4.135245 2.500095 2.168983 2.259814 2.888140 23 H 4.126474 2.511917 2.167443 2.887954 2.250836 21 22 23 21 C 0.000000 22 H 1.124988 0.000000 23 H 1.128100 1.803981 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971195 0.6477055 0.5511076 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5842928903 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.940673265878E-01 A.U. after 11 cycles Convg = 0.8979D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.21D-04 Max=9.11D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.47D-06 Max=5.08D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=9.44D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.65D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173675 0.000005618 -0.000101386 2 6 -0.000771667 -0.000012811 -0.000336545 3 6 -0.000771622 0.000012923 -0.000336529 4 6 -0.000173606 -0.000005573 -0.000101360 5 1 -0.000104395 0.000014673 -0.000021178 6 1 -0.000104389 -0.000014652 -0.000021178 7 8 0.000250171 -0.000000014 0.000043933 8 8 0.000053189 0.000030193 0.000005808 9 8 0.000053371 -0.000030197 0.000005853 10 6 0.000277156 0.000010589 0.000136790 11 6 0.000464631 -0.000007068 0.000271869 12 6 0.000464475 0.000007049 0.000271784 13 6 0.000276953 -0.000010635 0.000136665 14 1 0.000022465 0.000000735 0.000011559 15 1 0.000048895 0.000002057 0.000036640 16 1 0.000048875 -0.000002045 0.000036612 17 1 0.000022427 -0.000000739 0.000011535 18 6 0.000059611 -0.000005191 -0.000007135 19 1 -0.000014192 0.000001616 -0.000000483 20 1 0.000012917 0.000001702 -0.000017901 21 6 0.000059669 0.000005093 -0.000007039 22 1 -0.000014147 -0.000001617 -0.000000453 23 1 0.000012888 -0.000001708 -0.000017860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771667 RMS 0.000185795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 13.26541 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 -0.04365 -13.26541 2 -0.04352 -13.00014 3 -0.04338 -12.73484 4 -0.04323 -12.46950 5 -0.04307 -12.20416 6 -0.04290 -11.93888 7 -0.04272 -11.67359 8 -0.04252 -11.40827 9 -0.04232 -11.14293 10 -0.04210 -10.87759 11 -0.04186 -10.61225 12 -0.04162 -10.34691 13 -0.04136 -10.08159 14 -0.04109 -9.81626 15 -0.04080 -9.55092 16 -0.04050 -9.28559 17 -0.04019 -9.02026 18 -0.03986 -8.75493 19 -0.03951 -8.48964 20 -0.03915 -8.22434 21 -0.03877 -7.95901 22 -0.03836 -7.69369 23 -0.03794 -7.42837 24 -0.03750 -7.16305 25 -0.03702 -6.89773 26 -0.03652 -6.63242 27 -0.03598 -6.36710 28 -0.03540 -6.10178 29 -0.03479 -5.83648 30 -0.03413 -5.57115 31 -0.03341 -5.30583 32 -0.03265 -5.04051 33 -0.03182 -4.77520 34 -0.03093 -4.50988 35 -0.02997 -4.24456 36 -0.02892 -3.97924 37 -0.02778 -3.71393 38 -0.02654 -3.44861 39 -0.02518 -3.18329 40 -0.02368 -2.91798 41 -0.02204 -2.65266 42 -0.02021 -2.38734 43 -0.01820 -2.12203 44 -0.01599 -1.85674 45 -0.01357 -1.59148 46 -0.01094 -1.32623 47 -0.00817 -1.06100 48 -0.00537 -0.79578 49 -0.00277 -0.53055 50 -0.00079 -0.26532 51 0.00000 0.00000 52 -0.00093 0.26537 53 -0.00377 0.53066 54 -0.00829 0.79594 55 -0.01410 1.06123 56 -0.02087 1.32653 57 -0.02839 1.59182 58 -0.03650 1.85713 59 -0.04506 2.12245 60 -0.05394 2.38777 61 -0.06298 2.65309 62 -0.07195 2.91842 63 -0.08060 3.18374 64 -0.08857 3.44904 65 -0.09550 3.71430 66 -0.10100 3.97938 67 -0.10481 4.24373 68 -0.10699 4.50549 69 -0.10812 4.76541 70 -0.10875 5.02731 71 -0.10911 5.28902 72 -0.10932 5.55179 73 -0.10945 5.81664 74 -0.10949 6.08096 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 74 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633274 -1.136696 -0.384031 2 6 0 -0.988433 -0.674501 -1.653537 3 6 0 -0.988306 0.674418 -1.653595 4 6 0 -1.633056 1.136844 -0.384127 5 1 0 -0.604950 -1.380313 -2.390959 6 1 0 -0.604691 1.380094 -2.391078 7 8 0 -2.012113 0.000142 0.358906 8 8 0 -1.879265 -2.221858 0.108885 9 8 0 -1.878834 2.222096 0.108699 10 6 0 2.009950 -1.408938 0.478678 11 6 0 2.629971 -0.724546 -0.495530 12 6 0 2.630231 0.723486 -0.495979 13 6 0 2.010516 1.408704 0.477843 14 1 0 2.014028 -2.510299 0.498390 15 1 0 3.166161 -1.232008 -1.310994 16 1 0 3.166551 1.230250 -1.311791 17 1 0 2.014998 2.510075 0.496878 18 6 0 1.279974 -0.760517 1.593451 19 1 0 1.718755 -1.129441 2.561419 20 1 0 0.212584 -1.124759 1.568559 21 6 0 1.280416 0.761236 1.593090 22 1 0 1.719649 1.130373 2.560773 23 1 0 0.213231 1.126077 1.568284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497027 0.000000 3 C 2.303890 1.348920 0.000000 4 C 2.273539 2.303891 1.497027 0.000000 5 H 2.268162 1.090422 2.216436 3.379416 0.000000 6 H 3.379416 2.216436 1.090422 2.268162 2.760407 7 O 1.409920 2.356478 2.356478 1.409919 3.383418 8 O 1.216986 2.508790 3.505504 3.403609 2.929385 9 O 3.403610 3.505505 2.508789 1.216986 4.566007 10 C 3.753859 3.751805 4.228061 4.527354 3.882439 11 C 4.284572 3.799517 4.048475 4.653019 3.806231 12 C 4.652986 4.048337 3.799512 4.284739 4.299222 13 C 4.527592 4.228028 3.751684 3.754000 4.780094 14 H 3.996031 4.125011 4.877241 5.232754 4.060080 15 H 4.889061 4.205805 4.583823 5.431669 3.925505 16 H 5.431527 4.583531 4.205784 4.889327 4.712097 17 H 5.233052 4.877131 4.124804 3.996278 5.508071 18 C 3.541040 3.961818 4.212772 3.999567 4.451136 19 H 4.462267 5.030079 5.324325 5.004690 5.476184 20 H 2.686995 3.468008 3.880909 3.512010 4.051105 21 C 4.000093 4.213028 3.961767 3.541015 4.900355 22 H 5.005353 5.324631 5.030091 4.462411 6.018883 23 H 3.513012 3.881522 3.468169 2.687155 4.756786 6 7 8 9 10 6 H 0.000000 7 O 3.383418 0.000000 8 O 4.566006 2.239965 0.000000 9 O 2.929384 2.239965 4.443954 0.000000 10 C 4.780225 4.263431 3.990436 5.333285 0.000000 11 C 4.299495 4.775372 4.789621 5.420065 1.342349 12 C 3.806213 4.775500 5.420006 4.789898 2.425271 13 C 3.882117 4.263770 5.333620 3.990603 2.817643 14 H 5.508347 4.746744 3.923346 6.140179 1.101545 15 H 4.712641 5.578645 5.334058 6.276809 2.138002 16 H 3.925504 5.578795 6.276594 5.334553 3.392465 17 H 4.059547 4.747254 6.140604 3.923715 3.919059 18 C 4.900067 3.597296 3.784210 4.591136 1.481903 19 H 6.018588 4.477320 4.489326 5.494659 2.121491 20 H 4.756150 2.770909 2.776708 4.207928 2.121114 21 C 4.450866 3.597669 4.591873 3.783964 2.546329 22 H 5.475925 4.477911 5.495579 4.489277 3.296589 23 H 4.050935 2.771729 4.209163 2.776397 3.292681 11 12 13 14 15 11 C 0.000000 12 C 1.448032 0.000000 13 C 2.425270 1.342349 0.000000 14 H 2.134521 3.438872 3.919059 0.000000 15 H 1.099999 2.185275 3.392465 2.497060 0.000000 16 H 2.185275 1.099999 2.138002 4.312398 2.462259 17 H 3.438872 2.134520 1.101545 5.020375 4.312397 18 C 2.487494 2.896752 2.546329 2.190829 3.495112 19 H 3.215462 3.689419 3.296755 2.500009 4.135346 20 H 3.203810 3.677410 3.292515 2.512008 4.126372 21 C 2.896753 2.487495 1.481903 3.526967 3.995342 22 H 3.689228 3.215346 2.121478 4.194589 4.760654 23 H 3.677604 3.203927 2.121126 4.196520 4.750853 16 17 18 19 20 16 H 0.000000 17 H 2.497060 0.000000 18 C 3.995342 3.526968 0.000000 19 H 4.760884 4.194779 1.124987 0.000000 20 H 4.750622 4.196334 1.128102 1.803980 0.000000 21 C 3.495112 2.190828 1.521753 2.168977 2.167451 22 H 4.135245 2.500095 2.168983 2.259814 2.888140 23 H 4.126474 2.511917 2.167443 2.887954 2.250836 21 22 23 21 C 0.000000 22 H 1.124988 0.000000 23 H 1.128100 1.803981 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971195 0.6477055 0.5511076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55938 -1.46218 -1.42474 -1.39196 -1.27790 Alpha occ. eigenvalues -- -1.16618 -1.16499 -0.98818 -0.88503 -0.84797 Alpha occ. eigenvalues -- -0.83856 -0.83814 -0.69202 -0.65756 -0.65151 Alpha occ. eigenvalues -- -0.64384 -0.61407 -0.61070 -0.57682 -0.57062 Alpha occ. eigenvalues -- -0.56598 -0.56278 -0.55760 -0.52016 -0.49592 Alpha occ. eigenvalues -- -0.47505 -0.46143 -0.45011 -0.44131 -0.43876 Alpha occ. eigenvalues -- -0.43656 -0.42737 -0.42526 -0.32834 Alpha virt. eigenvalues -- -0.05566 0.00856 0.03719 0.03802 0.04691 Alpha virt. eigenvalues -- 0.06648 0.07392 0.08436 0.12366 0.12980 Alpha virt. eigenvalues -- 0.13487 0.13575 0.13752 0.14266 0.14999 Alpha virt. eigenvalues -- 0.15523 0.15714 0.16824 0.17309 0.17661 Alpha virt. eigenvalues -- 0.17878 0.18329 0.18730 0.20676 0.20682 Alpha virt. eigenvalues -- 0.20984 0.21249 0.21802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.684838 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.147073 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.684837 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.808927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808927 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.257882 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.230110 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.230113 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154046 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150484 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150481 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.154050 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.873430 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.873377 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873379 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873434 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136715 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.904953 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.907101 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.136715 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.904955 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907098 Mulliken atomic charges: 1 1 C 0.315162 2 C -0.147073 3 C -0.147074 4 C 0.315163 5 H 0.191073 6 H 0.191073 7 O -0.257882 8 O -0.230110 9 O -0.230113 10 C -0.154046 11 C -0.150484 12 C -0.150481 13 C -0.154050 14 H 0.126570 15 H 0.126623 16 H 0.126621 17 H 0.126566 18 C -0.136715 19 H 0.095047 20 H 0.092899 21 C -0.136715 22 H 0.095045 23 H 0.092902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.315162 2 C 0.044000 3 C 0.043999 4 C 0.315163 7 O -0.257882 8 O -0.230110 9 O -0.230113 10 C -0.027476 11 C -0.023861 12 C -0.023860 13 C -0.027484 18 C 0.051231 21 C 0.051232 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.078293 2 C -0.211981 3 C -0.211981 4 C 1.078281 5 H 0.196895 6 H 0.196894 7 O -0.821830 8 O -0.662580 9 O -0.662584 10 C -0.098322 11 C -0.131278 12 C -0.131266 13 C -0.098328 14 H 0.105098 15 H 0.110045 16 H 0.110044 17 H 0.105093 18 C -0.063603 19 H 0.045601 20 H 0.042774 21 C -0.063606 22 H 0.045597 23 H 0.042783 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.078293 2 C -0.015085 3 C -0.015087 4 C 1.078281 5 H 0.000000 6 H 0.000000 7 O -0.821830 8 O -0.662580 9 O -0.662584 10 C 0.006776 11 C -0.021233 12 C -0.021222 13 C 0.006765 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.024772 19 H 0.000000 20 H 0.000000 21 C 0.024774 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8415 Y= -0.0002 Z= -3.5282 Tot= 3.9798 N-N= 4.465842928903D+02 E-N=-7.957657044923D+02 KE=-4.669300993423D+01 Exact polarizability: 49.194 0.006 129.515 -27.778 0.000 80.032 Approx polarizability: 36.189 0.005 113.740 -24.080 0.001 63.002 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173675 0.000005618 -0.000101386 2 6 -0.000771667 -0.000012811 -0.000336545 3 6 -0.000771622 0.000012923 -0.000336529 4 6 -0.000173606 -0.000005573 -0.000101360 5 1 -0.000104395 0.000014673 -0.000021178 6 1 -0.000104389 -0.000014652 -0.000021178 7 8 0.000250171 -0.000000014 0.000043933 8 8 0.000053189 0.000030193 0.000005808 9 8 0.000053371 -0.000030197 0.000005853 10 6 0.000277156 0.000010589 0.000136790 11 6 0.000464631 -0.000007068 0.000271869 12 6 0.000464475 0.000007049 0.000271784 13 6 0.000276953 -0.000010635 0.000136665 14 1 0.000022465 0.000000735 0.000011559 15 1 0.000048895 0.000002057 0.000036640 16 1 0.000048875 -0.000002045 0.000036612 17 1 0.000022427 -0.000000739 0.000011535 18 6 0.000059611 -0.000005191 -0.000007135 19 1 -0.000014192 0.000001616 -0.000000483 20 1 0.000012917 0.000001702 -0.000017901 21 6 0.000059669 0.000005093 -0.000007039 22 1 -0.000014147 -0.000001617 -0.000000453 23 1 0.000012888 -0.000001708 -0.000017860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771667 RMS 0.000185795 This type of calculation cannot be archived. SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 7 minutes 6.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 20:35:04 2011.